Molecule SMILES: c1cnn2c1cncc2
Rotational constants A, B, C (GHz): 4.15976, 1.73089, 1.22229
Dipole moment mu (Debye): 0.6623
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 928.6459
Zero-point vibrational energy (Hartree): 0.106151
Internal energy at 0 K (Hartree): -395.78545
Internal energy at 298.15 K (Hartree): -395.779686
Enthalpy at 298.15 K (Hartree): -395.778742
Free energy at 298.15 K (Hartree): -395.815482
Heat capacity at 298.15 K (cal/mol K): 23.326
Atomization energy at 0 K (kcal/mol): -1538.57049183
Atomization energy at 298.15 K (kcal/mol): -1547.397033424
Atomization enthalpy at 298.15 K (kcal/mol): -1555.100961417
Atomization free energy at 298.15 K (kcal/mol): -1440.920051286