Molecule SMILES: N=C1OC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.78015, 1.84098, 1.83725
Dipole moment mu (Debye): 3.067
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 856.7733
Zero-point vibrational energy (Hartree): 0.127371
Internal energy at 0 K (Hartree): -400.759163
Internal energy at 298.15 K (Hartree): -400.752874
Enthalpy at 298.15 K (Hartree): -400.751929
Free energy at 298.15 K (Hartree): -400.789474
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1682.607652672
Atomization energy at 298.15 K (kcal/mol): -1692.882485038
Atomization enthalpy at 298.15 K (kcal/mol): -1701.771777532
Atomization free energy at 298.15 K (kcal/mol): -1572.121515533