Molecule SMILES: OC(C=O)C1CC1
Rotational constants A, B, C (GHz): 5.41012, 1.8293, 1.67156
Dipole moment mu (Debye): 2.1647
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 775.3701
Zero-point vibrational energy (Hartree): 0.123958
Internal energy at 0 K (Hartree): -345.646841
Internal energy at 298.15 K (Hartree): -345.639691
Enthalpy at 298.15 K (Hartree): -345.638747
Free energy at 298.15 K (Hartree): -345.678239
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1431.749007251
Atomization energy at 298.15 K (kcal/mol): -1440.5937466061
Atomization enthalpy at 298.15 K (kcal/mol): -1448.891925622
Atomization free energy at 298.15 K (kcal/mol): -1333.565811566