Molecule SMILES: c12c(nn[nH]1)nn[nH]2
Rotational constants A, B, C (GHz): 5.82582, 2.30367, 1.65087
Dipole moment mu (Debye): 6.5394
Isotropic polarizability alpha (Bohr^3): 53.85
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 669.4452
Zero-point vibrational energy (Hartree): 0.063813
Internal energy at 0 K (Hartree): -405.764528
Internal energy at 298.15 K (Hartree): -405.759283
Enthalpy at 298.15 K (Hartree): -405.758339
Free energy at 298.15 K (Hartree): -405.793707
Heat capacity at 298.15 K (cal/mol K): 19.907
Atomization energy at 0 K (kcal/mol): -983.477285448
Atomization energy at 298.15 K (kcal/mol): -989.072783201
Atomization enthalpy at 298.15 K (kcal/mol): -994.405354683
Atomization free energy at 298.15 K (kcal/mol): -913.550820033