Molecule SMILES: Cc1[nH]c2c(n1)nn[nH]2
Rotational constants A, B, C (GHz): 5.46034, 1.30416, 1.05969
Dipole moment mu (Debye): 7.5063
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1060.2931
Zero-point vibrational energy (Hartree): 0.103522
Internal energy at 0 K (Hartree): -429.052463
Internal energy at 298.15 K (Hartree): -429.045237
Enthalpy at 298.15 K (Hartree): -429.044293
Free energy at 298.15 K (Hartree): -429.084138
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1408.572589845
Atomization energy at 298.15 K (kcal/mol): -1416.480458263
Atomization enthalpy at 298.15 K (kcal/mol): -1424.184386256
Atomization free energy at 298.15 K (kcal/mol): -1311.33693275