Molecule SMILES: CCC1(CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 1.92818, 1.63155, 1.0743
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1184.8594
Zero-point vibrational energy (Hartree): 0.156712
Internal energy at 0 K (Hartree): -423.03726
Internal energy at 298.15 K (Hartree): -423.027617
Enthalpy at 298.15 K (Hartree): -423.026672
Free energy at 298.15 K (Hartree): -423.072564
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1868.7017217121
Atomization energy at 298.15 K (kcal/mol): -1879.5375471241
Atomization enthalpy at 298.15 K (kcal/mol): -1890.2058276331
Atomization free energy at 298.15 K (kcal/mol): -1741.3443775991