Molecule SMILES: CC1=CCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.70294, 1.15181, 1.02983
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1191.8739
Zero-point vibrational energy (Hartree): 0.134451
Internal energy at 0 K (Hartree): -421.833435
Internal energy at 298.15 K (Hartree): -421.825218
Enthalpy at 298.15 K (Hartree): -421.824274
Free energy at 298.15 K (Hartree): -421.866216
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1741.1423197011
Atomization energy at 298.15 K (kcal/mol): -1751.0958674591
Atomization enthalpy at 298.15 K (kcal/mol): -1760.578783467
Atomization free energy at 298.15 K (kcal/mol): -1625.5727321531