Molecule SMILES: CC1(OCC=C1)C=O
Rotational constants A, B, C (GHz): 3.77239, 1.6285, 1.56599
Dipole moment mu (Debye): 3.0102
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 885.3362
Zero-point vibrational energy (Hartree): 0.128584
Internal energy at 0 K (Hartree): -383.753667
Internal energy at 298.15 K (Hartree): -383.74575
Enthalpy at 298.15 K (Hartree): -383.744806
Free energy at 298.15 K (Hartree): -383.786243
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1594.9352327371
Atomization energy at 298.15 K (kcal/mol): -1604.187852942
Atomization enthalpy at 298.15 K (kcal/mol): -1613.078400454
Atomization free energy at 298.15 K (kcal/mol): -1488.364124249