Molecule SMILES: CC1C([NH3+])C1CC([O-])=O
Rotational constants A, B, C (GHz): 2.37764, 1.22576, 1.17744
Dipole moment mu (Debye): 6.4649
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1190.3724
Zero-point vibrational energy (Hartree): 0.171718
Internal energy at 0 K (Hartree): -440.304862
Internal energy at 298.15 K (Hartree): -440.295622
Enthalpy at 298.15 K (Hartree): -440.294678
Free energy at 298.15 K (Hartree): -440.338962
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1887.6775938721
Atomization energy at 298.15 K (kcal/mol): -1899.6542306461
Atomization enthalpy at 298.15 K (kcal/mol): -1910.916134669
Atomization free energy at 298.15 K (kcal/mol): -1752.5711411181