Molecule SMILES: N=C1OC2=C(O1)C=CC2
Rotational constants A, B, C (GHz): 5.0477, 1.33581, 1.06324
Dipole moment mu (Debye): 3.8033
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1052.6112
Zero-point vibrational energy (Hartree): 0.102167
Internal energy at 0 K (Hartree): -436.698
Internal energy at 298.15 K (Hartree): -436.691299
Enthalpy at 298.15 K (Hartree): -436.690355
Free energy at 298.15 K (Hartree): -436.729204
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1507.894086856
Atomization energy at 298.15 K (kcal/mol): -1516.132652517
Atomization enthalpy at 298.15 K (kcal/mol): -1523.83658051
Atomization free energy at 298.15 K (kcal/mol): -1411.083253354