Molecule SMILES: Cn1cnn2c1nnc2
Rotational constants A, B, C (GHz): 3.49194, 1.79348, 1.19382
Dipole moment mu (Debye): 5.5548
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 955.9506
Zero-point vibrational energy (Hartree): 0.104293
Internal energy at 0 K (Hartree): -429.043801
Internal energy at 298.15 K (Hartree): -429.036891
Enthalpy at 298.15 K (Hartree): -429.035947
Free energy at 298.15 K (Hartree): -429.075653
Heat capacity at 298.15 K (cal/mol K): 25.167
Atomization energy at 0 K (kcal/mol): -1403.137106887
Atomization energy at 298.15 K (kcal/mol): -1411.243268149
Atomization enthalpy at 298.15 K (kcal/mol): -1418.947196142
Atomization free energy at 298.15 K (kcal/mol): -1306.012518885