Molecule SMILES: O=CN1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.25705, 1.21751, 1.15678
Dipole moment mu (Debye): 3.9625
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1052.3544
Zero-point vibrational energy (Hartree): 0.125182
Internal energy at 0 K (Hartree): -400.687983
Internal energy at 298.15 K (Hartree): -400.681295
Enthalpy at 298.15 K (Hartree): -400.680351
Free energy at 298.15 K (Hartree): -400.719178
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1637.941562052
Atomization energy at 298.15 K (kcal/mol): -1647.966018327
Atomization enthalpy at 298.15 K (kcal/mol): -1656.85593833
Atomization free energy at 298.15 K (kcal/mol): -1528.010142869