Molecule SMILES: OC1C2CCN(C=O)C12
Rotational constants A, B, C (GHz): 2.96014, 1.29777, 1.17266
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1107.9832
Zero-point vibrational energy (Hartree): 0.148891
Internal energy at 0 K (Hartree): -439.096614
Internal energy at 298.15 K (Hartree): -439.088364
Enthalpy at 298.15 K (Hartree): -439.087419
Free energy at 298.15 K (Hartree): -439.129943
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1757.342719554
Atomization energy at 298.15 K (kcal/mol): -1768.1634847501
Atomization enthalpy at 298.15 K (kcal/mol): -1778.238769254
Atomization free energy at 298.15 K (kcal/mol): -1635.1234191331