Molecule SMILES: CC1C(O)CCN1C=O
Rotational constants A, B, C (GHz): 3.14597, 1.14351, 0.94055
Dipole moment mu (Debye): 4.139
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1269.969
Zero-point vibrational energy (Hartree): 0.171308
Internal energy at 0 K (Hartree): -440.322976
Internal energy at 298.15 K (Hartree): -440.313688
Enthalpy at 298.15 K (Hartree): -440.312744
Free energy at 298.15 K (Hartree): -440.35726
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1899.0442918981
Atomization energy at 298.15 K (kcal/mol): -1910.99080824
Atomization enthalpy at 298.15 K (kcal/mol): -1922.252712263
Atomization free energy at 298.15 K (kcal/mol): -1764.0533008