Molecule SMILES: NC1=C2CCN2C(O)=C1
Rotational constants A, B, C (GHz): 2.26241, 1.81532, 1.03296
Dipole moment mu (Debye): 0.4276
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.1594
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1120.1801
Zero-point vibrational energy (Hartree): 0.137556
Internal energy at 0 K (Hartree): -417.994027
Internal energy at 298.15 K (Hartree): -417.985694
Enthalpy at 298.15 K (Hartree): -417.98475
Free energy at 298.15 K (Hartree): -418.026725
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1681.04013519
Atomization energy at 298.15 K (kcal/mol): -1690.9202643951
Atomization enthalpy at 298.15 K (kcal/mol): -1700.403180403
Atomization free energy at 298.15 K (kcal/mol): -1565.058274229