Molecule SMILES: CC1C(CO)N1C(N)=O
Rotational constants A, B, C (GHz): 2.04049, 1.60391, 1.06426
Dipole moment mu (Debye): 5.0056
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1172.5193
Zero-point vibrational energy (Hartree): 0.159292
Internal energy at 0 K (Hartree): -456.359468
Internal energy at 298.15 K (Hartree): -456.350075
Enthalpy at 298.15 K (Hartree): -456.349131
Free energy at 298.15 K (Hartree): -456.393436
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -1773.3391789821
Atomization energy at 298.15 K (kcal/mol): -1784.330626626
Atomization enthalpy at 298.15 K (kcal/mol): -1794.9995346441
Atomization free energy at 298.15 K (kcal/mol): -1644.5272690071