Molecule SMILES: CC1(CC=CC1=O)C=O
Rotational constants A, B, C (GHz): 2.09749, 1.65066, 1.37009
Dipole moment mu (Debye): 3.0302
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1034.5482
Zero-point vibrational energy (Hartree): 0.134746
Internal energy at 0 K (Hartree): -421.877069
Internal energy at 298.15 K (Hartree): -421.868514
Enthalpy at 298.15 K (Hartree): -421.86757
Free energy at 298.15 K (Hartree): -421.91059
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1768.5230474071
Atomization energy at 298.15 K (kcal/mol): -1778.2644971231
Atomization enthalpy at 298.15 K (kcal/mol): -1787.747413131
Atomization free energy at 298.15 K (kcal/mol): -1653.4178165191