Molecule SMILES: O=C1C=CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.00986, 1.8539, 1.40322
Dipole moment mu (Debye): 3.4013
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 917.4162
Zero-point vibrational energy (Hartree): 0.127122
Internal energy at 0 K (Hartree): -400.730289
Internal energy at 298.15 K (Hartree): -400.723826
Enthalpy at 298.15 K (Hartree): -400.722882
Free energy at 298.15 K (Hartree): -400.761034
Heat capacity at 298.15 K (cal/mol K): 26.224
Atomization energy at 0 K (kcal/mol): -1664.4889578061
Atomization energy at 298.15 K (kcal/mol): -1674.6546036061
Atomization enthalpy at 298.15 K (kcal/mol): -1683.544523609
Atomization free energy at 298.15 K (kcal/mol): -1554.2751595731