Molecule SMILES: CC1(OCC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.4123, 1.47, 1.36523
Dipole moment mu (Debye): 2.2986
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1044.5458
Zero-point vibrational energy (Hartree): 0.133216
Internal energy at 0 K (Hartree): -458.935862
Internal energy at 298.15 K (Hartree): -458.927146
Enthalpy at 298.15 K (Hartree): -458.926201
Free energy at 298.15 K (Hartree): -458.969468
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1668.7403312811
Atomization energy at 298.15 K (kcal/mol): -1678.380124539
Atomization enthalpy at 298.15 K (kcal/mol): -1687.862413038
Atomization free energy at 298.15 K (kcal/mol): -1553.4324149861