Molecule SMILES: c1cc-2cnonc2c1
Rotational constants A, B, C (GHz): 4.01942, 1.67716, 1.18338
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1396
Electronic spatial extent r2 (Bohr^2): 938.9241
Zero-point vibrational energy (Hartree): 0.091139
Internal energy at 0 K (Hartree): -415.562049
Internal energy at 298.15 K (Hartree): -415.556041
Enthalpy at 298.15 K (Hartree): -415.555097
Free energy at 298.15 K (Hartree): -415.592314
Heat capacity at 298.15 K (cal/mol K): 24.151
Atomization energy at 0 K (kcal/mol): -1410.655292216
Atomization energy at 298.15 K (kcal/mol): -1418.4401688701
Atomization enthalpy at 298.15 K (kcal/mol): -1425.551100858
Atomization free energy at 298.15 K (kcal/mol): -1319.888625402