Molecule SMILES: Cc1[nH]c2c(n1)nc[nH]2
Rotational constants A, B, C (GHz): 5.31105, 1.30798, 1.05644
Dipole moment mu (Debye): 6.7607
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1081.3531
Zero-point vibrational energy (Hartree): 0.115516
Internal energy at 0 K (Hartree): -413.035567
Internal energy at 298.15 K (Hartree): -413.028001
Enthalpy at 298.15 K (Hartree): -413.027057
Free energy at 298.15 K (Hartree): -413.067672
Heat capacity at 298.15 K (cal/mol K): 28.09
Atomization energy at 0 K (kcal/mol): -1546.574369125
Atomization energy at 298.15 K (kcal/mol): -1555.1580647361
Atomization enthalpy at 298.15 K (kcal/mol): -1563.454988734
Atomization free energy at 298.15 K (kcal/mol): -1443.231166933