Molecule SMILES: CN=C1NC(=O)OC1C
Rotational constants A, B, C (GHz): 2.43033, 1.43177, 0.95123
Dipole moment mu (Debye): 2.7696
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1220.9125
Zero-point vibrational energy (Hartree): 0.135648
Internal energy at 0 K (Hartree): -455.214027
Internal energy at 298.15 K (Hartree): -455.204974
Enthalpy at 298.15 K (Hartree): -455.20403
Free energy at 298.15 K (Hartree): -455.248761
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1682.416262427
Atomization energy at 298.15 K (kcal/mol): -1691.843957643
Atomization enthalpy at 298.15 K (kcal/mol): -1701.326873651
Atomization free energy at 298.15 K (kcal/mol): -1567.455986118