Molecule SMILES: CC(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.5939, 1.94831, 1.24914
Dipole moment mu (Debye): 3.0385
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 994.046
Zero-point vibrational energy (Hartree): 0.151914
Internal energy at 0 K (Hartree): -384.935365
Internal energy at 298.15 K (Hartree): -384.926772
Enthalpy at 298.15 K (Hartree): -384.925828
Free energy at 298.15 K (Hartree): -384.968536
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1708.609743105
Atomization energy at 298.15 K (kcal/mol): -1719.215272714
Atomization enthalpy at 298.15 K (kcal/mol): -1729.291812236
Atomization free energy at 298.15 K (kcal/mol): -1589.0410407