Molecule SMILES: N=C1NC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.94195, 1.29705, 0.94878
Dipole moment mu (Debye): 0.493
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1174.3406
Zero-point vibrational energy (Hartree): 0.112988
Internal energy at 0 K (Hartree): -416.829342
Internal energy at 298.15 K (Hartree): -416.82124
Enthalpy at 298.15 K (Hartree): -416.820296
Free energy at 298.15 K (Hartree): -416.86275
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1578.041435439
Atomization energy at 298.15 K (kcal/mol): -1586.289413735
Atomization enthalpy at 298.15 K (kcal/mol): -1594.586337733
Atomization free energy at 298.15 K (kcal/mol): -1475.87606764