Molecule SMILES: O=CN1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.36169, 1.65767, 1.42206
Dipole moment mu (Debye): 3.8458
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 924.0332
Zero-point vibrational energy (Hartree): 0.125901
Internal energy at 0 K (Hartree): -400.726356
Internal energy at 298.15 K (Hartree): -400.719705
Enthalpy at 298.15 K (Hartree): -400.718761
Free energy at 298.15 K (Hartree): -400.757471
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1662.020964909
Atomization energy at 298.15 K (kcal/mol): -1672.068639017
Atomization enthalpy at 298.15 K (kcal/mol): -1680.95855902
Atomization free energy at 298.15 K (kcal/mol): -1552.039345006