Molecule SMILES: C1Cc2c(nn[nH]2)C1
Rotational constants A, B, C (GHz): 4.75132, 2.03325, 1.46929
Dipole moment mu (Debye): 4.6739
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 817.394
Zero-point vibrational energy (Hartree): 0.123179
Internal energy at 0 K (Hartree): -358.850146
Internal energy at 298.15 K (Hartree): -358.844081
Enthalpy at 298.15 K (Hartree): -358.843137
Free energy at 298.15 K (Hartree): -358.88037
Heat capacity at 298.15 K (cal/mol K): 23.369
Atomization energy at 0 K (kcal/mol): -1482.673245128
Atomization energy at 298.15 K (kcal/mol): -1492.1988317481
Atomization enthalpy at 298.15 K (kcal/mol): -1500.496383255
Atomization free energy at 298.15 K (kcal/mol): -1380.8994429451