Molecule SMILES: Cc1c[nH]c2n1cnn2
Rotational constants A, B, C (GHz): 3.33871, 1.74435, 1.15398
Dipole moment mu (Debye): 6.346
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 995.6512
Zero-point vibrational energy (Hartree): 0.115375
Internal energy at 0 K (Hartree): -413.016757
Internal energy at 298.15 K (Hartree): -413.009521
Enthalpy at 298.15 K (Hartree): -413.008577
Free energy at 298.15 K (Hartree): -413.048272
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1534.770924835
Atomization energy at 298.15 K (kcal/mol): -1543.561698416
Atomization enthalpy at 298.15 K (kcal/mol): -1551.858622414
Atomization free energy at 298.15 K (kcal/mol): -1431.057492333