Molecule SMILES: NC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 3.22459, 1.69641, 1.43377
Dipole moment mu (Debye): 2.5541
Isotropic polarizability alpha (Bohr^3): 55.25
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 863.0789
Zero-point vibrational energy (Hartree): 0.083096
Internal energy at 0 K (Hartree): -414.673301
Internal energy at 298.15 K (Hartree): -414.6657
Enthalpy at 298.15 K (Hartree): -414.664756
Free energy at 298.15 K (Hartree): -414.70563
Heat capacity at 298.15 K (cal/mol K): 26.7
Atomization energy at 0 K (kcal/mol): -1247.639121669
Atomization energy at 298.15 K (kcal/mol): -1253.534568724
Atomization enthalpy at 298.15 K (kcal/mol): -1260.053132216
Atomization free energy at 298.15 K (kcal/mol): -1167.038728164