Molecule SMILES: c1cc-2cnn[nH]c2c1
Rotational constants A, B, C (GHz): 4.08865, 1.66335, 1.18235
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1334
Electronic spatial extent r2 (Bohr^2): 951.9844
Zero-point vibrational energy (Hartree): 0.105002
Internal energy at 0 K (Hartree): -395.733551
Internal energy at 298.15 K (Hartree): -395.727558
Enthalpy at 298.15 K (Hartree): -395.726614
Free energy at 298.15 K (Hartree): -395.763753
Heat capacity at 298.15 K (cal/mol K): 24.403
Atomization energy at 0 K (kcal/mol): -1506.003402239
Atomization energy at 298.15 K (kcal/mol): -1514.686244272
Atomization enthalpy at 298.15 K (kcal/mol): -1522.390172265
Atomization free energy at 298.15 K (kcal/mol): -1408.459638225