Molecule SMILES: c1cnn2c1cncn2
Rotational constants A, B, C (GHz): 4.20121, 1.79089, 1.25564
Dipole moment mu (Debye): 2.8336
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 895.7446
Zero-point vibrational energy (Hartree): 0.094232
Internal energy at 0 K (Hartree): -411.813666
Internal energy at 298.15 K (Hartree): -411.808046
Enthalpy at 298.15 K (Hartree): -411.807101
Free energy at 298.15 K (Hartree): -411.843624
Heat capacity at 298.15 K (cal/mol K): 22.315
Atomization energy at 0 K (kcal/mol): -1407.67211443
Atomization energy at 298.15 K (kcal/mol): -1415.699837067
Atomization enthalpy at 298.15 K (kcal/mol): -1422.810141546
Atomization free energy at 298.15 K (kcal/mol): -1316.352612187