Molecule SMILES: C1CC1CC(=O)CC=O
Rotational constants A, B, C (GHz): 2.06081, 1.26667, 0.86944
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1345.3329
Zero-point vibrational energy (Hartree): 0.156777
Internal energy at 0 K (Hartree): -423.03709
Internal energy at 298.15 K (Hartree): -423.027442
Enthalpy at 298.15 K (Hartree): -423.026497
Free energy at 298.15 K (Hartree): -423.0737
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1868.595045182
Atomization energy at 298.15 K (kcal/mol): -1879.4277330491
Atomization enthalpy at 298.15 K (kcal/mol): -1890.096013558
Atomization free energy at 298.15 K (kcal/mol): -1742.057227823