Molecule SMILES: CC(CC=O)C1OC1C
Rotational constants A, B, C (GHz): 3.07495, 0.83353, 0.72086
Dipole moment mu (Debye): 2.4181
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1596.3986
Zero-point vibrational energy (Hartree): 0.178828
Internal energy at 0 K (Hartree): -424.222852
Internal energy at 298.15 K (Hartree): -424.212347
Enthalpy at 298.15 K (Hartree): -424.211403
Free energy at 298.15 K (Hartree): -424.259631
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1984.8197521261
Atomization energy at 298.15 K (kcal/mol): -1996.8917702681
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7466702961
Atomization free energy at 298.15 K (kcal/mol): -1845.017022016