Molecule SMILES: OC(CC=O)CC1CC1
Rotational constants A, B, C (GHz): 4.1614, 0.64415, 0.61643
Dipole moment mu (Debye): 3.3036
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1845.4955
Zero-point vibrational energy (Hartree): 0.179934
Internal energy at 0 K (Hartree): -424.219444
Internal energy at 298.15 K (Hartree): -424.209223
Enthalpy at 298.15 K (Hartree): -424.208279
Free energy at 298.15 K (Hartree): -424.256008
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -1982.6812014541
Atomization energy at 298.15 K (kcal/mol): -1994.9314321521
Atomization enthalpy at 298.15 K (kcal/mol): -2006.78633218
Atomization free energy at 298.15 K (kcal/mol): -1842.743556909