Molecule SMILES: CC1C(C)C1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.39489, 1.17337, 1.14761
Dipole moment mu (Debye): 5.5291
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1233.9952
Zero-point vibrational energy (Hartree): 0.169965
Internal energy at 0 K (Hartree): -440.318436
Internal energy at 298.15 K (Hartree): -440.30851
Enthalpy at 298.15 K (Hartree): -440.307566
Free energy at 298.15 K (Hartree): -440.353036
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1896.1954010381
Atomization energy at 298.15 K (kcal/mol): -1907.7415666381
Atomization enthalpy at 298.15 K (kcal/mol): -1919.003470661
Atomization free energy at 298.15 K (kcal/mol): -1761.402702784