Molecule SMILES: CC1C2CC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.61193, 1.56719, 1.24742
Dipole moment mu (Debye): 2.6136
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1068.8862
Zero-point vibrational energy (Hartree): 0.159894
Internal energy at 0 K (Hartree): -423.032066
Internal energy at 298.15 K (Hartree): -423.024053
Enthalpy at 298.15 K (Hartree): -423.023109
Free energy at 298.15 K (Hartree): -423.064673
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1865.4424399661
Atomization energy at 298.15 K (kcal/mol): -1877.3011050481
Atomization enthalpy at 298.15 K (kcal/mol): -1887.970013066
Atomization free energy at 298.15 K (kcal/mol): -1736.3927040801