Molecule SMILES: CN1CCN(C1=O)C=O
Rotational constants A, B, C (GHz): 3.06673, 1.37685, 0.97321
Dipole moment mu (Debye): 6.6503
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1177.4055
Zero-point vibrational energy (Hartree): 0.13679
Internal energy at 0 K (Hartree): -455.212771
Internal energy at 298.15 K (Hartree): -455.203996
Enthalpy at 298.15 K (Hartree): -455.203052
Free energy at 298.15 K (Hartree): -455.246695
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1681.628111123
Atomization energy at 298.15 K (kcal/mol): -1691.230253841
Atomization enthalpy at 298.15 K (kcal/mol): -1700.713169849
Atomization free energy at 298.15 K (kcal/mol): -1566.159552524