Molecule SMILES: N=C1NC(=O)C(O1)C#C
Rotational constants A, B, C (GHz): 2.69321, 1.47459, 1.03978
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1084.7812
Zero-point vibrational energy (Hartree): 0.089171
Internal energy at 0 K (Hartree): -452.76103
Internal energy at 298.15 K (Hartree): -452.753293
Enthalpy at 298.15 K (Hartree): -452.752349
Free energy at 298.15 K (Hartree): -452.79379
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1398.841807782
Atomization energy at 298.15 K (kcal/mol): -1405.541093866
Atomization enthalpy at 298.15 K (kcal/mol): -1412.652025854
Atomization free energy at 298.15 K (kcal/mol): -1309.384752251