Molecule SMILES: c1c2c([nH]cn2)n[nH]1
Rotational constants A, B, C (GHz): 5.51236, 2.28346, 1.61461
Dipole moment mu (Debye): 1.3887
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 709.815
Zero-point vibrational energy (Hartree): 0.08899
Internal energy at 0 K (Hartree): -373.726304
Internal energy at 298.15 K (Hartree): -373.720901
Enthalpy at 298.15 K (Hartree): -373.719957
Free energy at 298.15 K (Hartree): -373.755521
Heat capacity at 298.15 K (cal/mol K): 21.374
Atomization energy at 0 K (kcal/mol): -1256.69972412
Atomization energy at 298.15 K (kcal/mol): -1263.974435957
Atomization enthalpy at 298.15 K (kcal/mol): -1270.492999449
Atomization free energy at 298.15 K (kcal/mol): -1174.042356113