Molecule SMILES: N=C1NC=CO1
Rotational constants A, B, C (GHz): 9.03286, 3.98056, 2.76298
Dipole moment mu (Debye): 3.2823
Isotropic polarizability alpha (Bohr^3): 44.74
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 443.1895
Zero-point vibrational energy (Hartree): 0.074595
Internal energy at 0 K (Hartree): -301.367422
Internal energy at 298.15 K (Hartree): -301.362374
Enthalpy at 298.15 K (Hartree): -301.36143
Free energy at 298.15 K (Hartree): -301.395667
Heat capacity at 298.15 K (cal/mol K): 18.338
Atomization energy at 0 K (kcal/mol): -1000.069250917
Atomization energy at 298.15 K (kcal/mol): -1005.788995452
Atomization enthalpy at 298.15 K (kcal/mol): -1011.122821952
Atomization free energy at 298.15 K (kcal/mol): -935.416371138