Molecule SMILES: CC(OC1CC1)C=O
Rotational constants A, B, C (GHz): 5.46604, 1.05808, 0.9359
Dipole moment mu (Debye): 2.7334
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1232.398
Zero-point vibrational energy (Hartree): 0.150578
Internal energy at 0 K (Hartree): -384.923333
Internal energy at 298.15 K (Hartree): -384.9144
Enthalpy at 298.15 K (Hartree): -384.913456
Free energy at 298.15 K (Hartree): -384.957775
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1701.0595548171
Atomization energy at 298.15 K (kcal/mol): -1711.451731366
Atomization enthalpy at 298.15 K (kcal/mol): -1721.528270888
Atomization free energy at 298.15 K (kcal/mol): -1582.288416351