Molecule SMILES: O=C1OC=NC1C#C
Rotational constants A, B, C (GHz): 3.49034, 2.07452, 1.42204
Dipole moment mu (Debye): 1.5276
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 807.316
Zero-point vibrational energy (Hartree): 0.071644
Internal energy at 0 K (Hartree): -397.398621
Internal energy at 298.15 K (Hartree): -397.392021
Enthalpy at 298.15 K (Hartree): -397.391077
Free energy at 298.15 K (Hartree): -397.429749
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1224.221740807
Atomization energy at 298.15 K (kcal/mol): -1229.857399136
Atomization enthalpy at 298.15 K (kcal/mol): -1235.782966623
Atomization free energy at 298.15 K (kcal/mol): -1149.861296798