Molecule SMILES: Cc1n[nH]c2n1ncn2
Rotational constants A, B, C (GHz): 3.46152, 1.79977, 1.19288
Dipole moment mu (Debye): 1.9275
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 957.0968
Zero-point vibrational energy (Hartree): 0.104641
Internal energy at 0 K (Hartree): -429.070981
Internal energy at 298.15 K (Hartree): -429.064078
Enthalpy at 298.15 K (Hartree): -429.063134
Free energy at 298.15 K (Hartree): -429.10233
Heat capacity at 298.15 K (cal/mol K): 25.679
Atomization energy at 0 K (kcal/mol): -1420.192801507
Atomization energy at 298.15 K (kcal/mol): -1428.303355332
Atomization enthalpy at 298.15 K (kcal/mol): -1436.007283325
Atomization free energy at 298.15 K (kcal/mol): -1322.752576478