Molecule SMILES: c1c2c(c[nH]1)nn[nH]2
Rotational constants A, B, C (GHz): 5.60739, 2.20218, 1.5812
Dipole moment mu (Debye): 5.2913
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 720.4594
Zero-point vibrational energy (Hartree): 0.087897
Internal energy at 0 K (Hartree): -373.696899
Internal energy at 298.15 K (Hartree): -373.691343
Enthalpy at 298.15 K (Hartree): -373.690399
Free energy at 298.15 K (Hartree): -373.726225
Heat capacity at 298.15 K (cal/mol K): 22.04
Atomization energy at 0 K (kcal/mol): -1238.247821975
Atomization energy at 298.15 K (kcal/mol): -1245.426524935
Atomization enthalpy at 298.15 K (kcal/mol): -1251.945088427
Atomization free energy at 298.15 K (kcal/mol): -1155.658852449