Molecule SMILES: C1Cc2c(nn[nH]2)C=C1
Rotational constants A, B, C (GHz): 3.65417, 1.58422, 1.13397
Dipole moment mu (Debye): 4.8565
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1021.7743
Zero-point vibrational energy (Hartree): 0.12862
Internal energy at 0 K (Hartree): -396.950594
Internal energy at 298.15 K (Hartree): -396.943973
Enthalpy at 298.15 K (Hartree): -396.943028
Free energy at 298.15 K (Hartree): -396.981549
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1641.8572182121
Atomization energy at 298.15 K (kcal/mol): -1651.9230900811
Atomization enthalpy at 298.15 K (kcal/mol): -1660.812382575
Atomization free energy at 298.15 K (kcal/mol): -1531.415006703