Molecule SMILES: N=C1NC2=C(CC=C2)O1
Rotational constants A, B, C (GHz): 5.01361, 1.30504, 1.0422
Dipole moment mu (Debye): 3.2401
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1082.243
Zero-point vibrational energy (Hartree): 0.114045
Internal energy at 0 K (Hartree): -416.830152
Internal energy at 298.15 K (Hartree): -416.82271
Enthalpy at 298.15 K (Hartree): -416.821766
Free energy at 298.15 K (Hartree): -416.86295
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1578.549717729
Atomization energy at 298.15 K (kcal/mol): -1587.211851965
Atomization enthalpy at 298.15 K (kcal/mol): -1595.508775963
Atomization free energy at 298.15 K (kcal/mol): -1476.00156944