Molecule SMILES: C1c2c(noc2N)CN1
Rotational constants A, B, C (GHz): 3.31466, 1.50105, 1.05707
Dipole moment mu (Debye): 3.4578
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1080.9587
Zero-point vibrational energy (Hartree): 0.127771
Internal energy at 0 K (Hartree): -434.04831
Internal energy at 298.15 K (Hartree): -434.040894
Enthalpy at 298.15 K (Hartree): -434.03995
Free energy at 298.15 K (Hartree): -434.080097
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1566.499034893
Atomization energy at 298.15 K (kcal/mol): -1576.065409598
Atomization enthalpy at 298.15 K (kcal/mol): -1584.955329601
Atomization free energy at 298.15 K (kcal/mol): -1456.3228872