Molecule SMILES: c1[nH]c2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 5.49151, 2.32252, 1.63221
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 61.0
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 704.448
Zero-point vibrational energy (Hartree): 0.0891
Internal energy at 0 K (Hartree): -373.747271
Internal energy at 298.15 K (Hartree): -373.741883
Enthalpy at 298.15 K (Hartree): -373.740939
Free energy at 298.15 K (Hartree): -373.776501
Heat capacity at 298.15 K (cal/mol K): 21.25
Atomization energy at 0 K (kcal/mol): -1269.856705323
Atomization energy at 298.15 K (kcal/mol): -1277.140829795
Atomization enthalpy at 298.15 K (kcal/mol): -1283.659393287
Atomization free energy at 298.15 K (kcal/mol): -1187.207494933