Molecule SMILES: CC1=C(CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.32693, 1.34457, 0.8657
Dipole moment mu (Debye): 4.1598
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1280.4666
Zero-point vibrational energy (Hartree): 0.133823
Internal energy at 0 K (Hartree): -421.8828
Internal energy at 298.15 K (Hartree): -421.873976
Enthalpy at 298.15 K (Hartree): -421.873032
Free energy at 298.15 K (Hartree): -421.916901
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1772.119301486
Atomization energy at 298.15 K (kcal/mol): -1781.6919512811
Atomization enthalpy at 298.15 K (kcal/mol): -1791.1748672891
Atomization free energy at 298.15 K (kcal/mol): -1657.3780258181