Molecule SMILES: NC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.51185, 1.67017, 1.49682
Dipole moment mu (Debye): 2.3579
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 866.6455
Zero-point vibrational energy (Hartree): 0.132234
Internal energy at 0 K (Hartree): -379.869309
Internal energy at 298.15 K (Hartree): -379.862283
Enthalpy at 298.15 K (Hartree): -379.861339
Free energy at 298.15 K (Hartree): -379.900831
Heat capacity at 298.15 K (cal/mol K): 26.804
Atomization energy at 0 K (kcal/mol): -1506.626518676
Atomization energy at 298.15 K (kcal/mol): -1516.437621891
Atomization enthalpy at 298.15 K (kcal/mol): -1525.328169403
Atomization free energy at 298.15 K (kcal/mol): -1399.033825536