Molecule SMILES: N=C1OC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.20832, 1.922, 1.55555
Dipole moment mu (Debye): 2.7808
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 868.1171
Zero-point vibrational energy (Hartree): 0.127585
Internal energy at 0 K (Hartree): -400.75182
Internal energy at 298.15 K (Hartree): -400.745702
Enthalpy at 298.15 K (Hartree): -400.744758
Free energy at 298.15 K (Hartree): -400.78212
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1677.999854085
Atomization energy at 298.15 K (kcal/mol): -1688.38199049
Atomization enthalpy at 298.15 K (kcal/mol): -1697.271910493
Atomization free energy at 298.15 K (kcal/mol): -1567.506814347