Molecule SMILES: N=C1C2CCC2N1C=O
Rotational constants A, B, C (GHz): 2.95976, 1.45587, 1.10748
Dipole moment mu (Debye): 4.7297
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1095.5652
Zero-point vibrational energy (Hartree): 0.137206
Internal energy at 0 K (Hartree): -418.013024
Internal energy at 298.15 K (Hartree): -418.005212
Enthalpy at 298.15 K (Hartree): -418.004268
Free energy at 298.15 K (Hartree): -418.045814
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1692.960923663
Atomization energy at 298.15 K (kcal/mol): -1703.167985057
Atomization enthalpy at 298.15 K (kcal/mol): -1712.650901065
Atomization free energy at 298.15 K (kcal/mol): -1577.03679353