Molecule SMILES: c1cc2nccnn2c1
Rotational constants A, B, C (GHz): 4.01169, 1.80728, 1.24597
Dipole moment mu (Debye): 0.7765
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 918.8079
Zero-point vibrational energy (Hartree): 0.105202
Internal energy at 0 K (Hartree): -395.770554
Internal energy at 298.15 K (Hartree): -395.764717
Enthalpy at 298.15 K (Hartree): -395.763773
Free energy at 298.15 K (Hartree): -395.800584
Heat capacity at 298.15 K (cal/mol K): 23.898
Atomization energy at 0 K (kcal/mol): -1529.223117766
Atomization energy at 298.15 K (kcal/mol): -1538.0038512031
Atomization enthalpy at 298.15 K (kcal/mol): -1545.707779196
Atomization free energy at 298.15 K (kcal/mol): -1431.571422204