Molecule SMILES: CC1COCC(N1)C=O
Rotational constants A, B, C (GHz): 2.71923, 1.25294, 1.02963
Dipole moment mu (Debye): 3.6034
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1228.2062
Zero-point vibrational energy (Hartree): 0.171108
Internal energy at 0 K (Hartree): -440.288384
Internal energy at 298.15 K (Hartree): -440.279554
Enthalpy at 298.15 K (Hartree): -440.27861
Free energy at 298.15 K (Hartree): -440.322027
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1877.3375005701
Atomization energy at 298.15 K (kcal/mol): -1889.571416034
Atomization enthalpy at 298.15 K (kcal/mol): -1900.833320057
Atomization free energy at 298.15 K (kcal/mol): -1741.944276203