Molecule SMILES: N=C1OC2C=CC3C2C13
Rotational constants A, B, C (GHz): 3.09078, 1.84321, 1.61529
Dipole moment mu (Debye): 3.1063
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 872.8523
Zero-point vibrational energy (Hartree): 0.127761
Internal energy at 0 K (Hartree): -400.755475
Internal energy at 298.15 K (Hartree): -400.749329
Enthalpy at 298.15 K (Hartree): -400.748384
Free energy at 298.15 K (Hartree): -400.785859
Heat capacity at 298.15 K (cal/mol K): 25.716
Atomization energy at 0 K (kcal/mol): -1680.29339948
Atomization energy at 298.15 K (kcal/mol): -1690.657965633
Atomization enthalpy at 298.15 K (kcal/mol): -1699.547258127
Atomization free energy at 298.15 K (kcal/mol): -1569.853070498