Molecule SMILES: CC1([NH3+])CC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.89655, 1.04253, 0.94503
Dipole moment mu (Debye): 5.7571
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1320.5779
Zero-point vibrational energy (Hartree): 0.169881
Internal energy at 0 K (Hartree): -440.304049
Internal energy at 298.15 K (Hartree): -440.294342
Enthalpy at 298.15 K (Hartree): -440.293398
Free energy at 298.15 K (Hartree): -440.338819
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -1887.1674290551
Atomization energy at 298.15 K (kcal/mol): -1898.8510191261
Atomization enthalpy at 298.15 K (kcal/mol): -1910.1129231491
Atomization free energy at 298.15 K (kcal/mol): -1752.4814073311