Molecule SMILES: Cc1[nH]c2c[nH]nc2n1
Rotational constants A, B, C (GHz): 5.33411, 1.30035, 1.05234
Dipole moment mu (Debye): 5.1602
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1083.2755
Zero-point vibrational energy (Hartree): 0.116057
Internal energy at 0 K (Hartree): -413.024045
Internal energy at 298.15 K (Hartree): -413.016746
Enthalpy at 298.15 K (Hartree): -413.015802
Free energy at 298.15 K (Hartree): -413.05575
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1539.344210427
Atomization energy at 298.15 K (kcal/mol): -1548.095450941
Atomization enthalpy at 298.15 K (kcal/mol): -1556.392374939
Atomization free energy at 298.15 K (kcal/mol): -1435.750004635