Molecule SMILES: c1c-2cnn[nH]c2cn1
Rotational constants A, B, C (GHz): 4.22478, 1.65601, 1.18969
Dipole moment mu (Debye): 1.5095
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1228
Electronic spatial extent r2 (Bohr^2): 928.3578
Zero-point vibrational energy (Hartree): 0.093258
Internal energy at 0 K (Hartree): -411.776975
Internal energy at 298.15 K (Hartree): -411.771114
Enthalpy at 298.15 K (Hartree): -411.77017
Free energy at 298.15 K (Hartree): -411.807153
Heat capacity at 298.15 K (cal/mol K): 23.308
Atomization energy at 0 K (kcal/mol): -1384.648181711
Atomization energy at 298.15 K (kcal/mol): -1392.524674679
Atomization enthalpy at 298.15 K (kcal/mol): -1399.635606667
Atomization free energy at 298.15 K (kcal/mol): -1293.466731448