Molecule SMILES: CN1C(CO)C1C(N)=O
Rotational constants A, B, C (GHz): 2.66602, 1.09643, 1.00676
Dipole moment mu (Debye): 3.3549
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1274.3918
Zero-point vibrational energy (Hartree): 0.157789
Internal energy at 0 K (Hartree): -456.333871
Internal energy at 298.15 K (Hartree): -456.323565
Enthalpy at 298.15 K (Hartree): -456.322621
Free energy at 298.15 K (Hartree): -456.36951
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -1757.276831109
Atomization energy at 298.15 K (kcal/mol): -1767.695363036
Atomization enthalpy at 298.15 K (kcal/mol): -1778.3642710541
Atomization free energy at 298.15 K (kcal/mol): -1629.513488673