Molecule SMILES: CC1CNC(=O)N1C
Rotational constants A, B, C (GHz): 2.84701, 2.17288, 1.42695
Dipole moment mu (Debye): 3.8973
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 913.5875
Zero-point vibrational energy (Hartree): 0.155507
Internal energy at 0 K (Hartree): -381.178649
Internal energy at 298.15 K (Hartree): -381.170469
Enthalpy at 298.15 K (Hartree): -381.169524
Free energy at 298.15 K (Hartree): -381.211115
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1700.397532822
Atomization energy at 298.15 K (kcal/mol): -1711.2615961391
Atomization enthalpy at 298.15 K (kcal/mol): -1721.3375081521
Atomization free energy at 298.15 K (kcal/mol): -1580.026246406