Molecule SMILES: CC1(CC(O)C=O)CC1
Rotational constants A, B, C (GHz): 3.44155, 0.86763, 0.82963
Dipole moment mu (Debye): 2.1758
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1479.6936
Zero-point vibrational energy (Hartree): 0.179953
Internal energy at 0 K (Hartree): -424.225596
Internal energy at 298.15 K (Hartree): -424.215693
Enthalpy at 298.15 K (Hartree): -424.214749
Free energy at 298.15 K (Hartree): -424.260943
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -1986.5416368221
Atomization energy at 298.15 K (kcal/mol): -1998.991415382
Atomization enthalpy at 298.15 K (kcal/mol): -2010.84631541
Atomization free energy at 298.15 K (kcal/mol): -1845.840313824