Molecule SMILES: Cc1c2c(cn[nH]2)[nH]n1
Rotational constants A, B, C (GHz): 3.45863, 1.61733, 1.10961
Dipole moment mu (Debye): 0.4244
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1027.6727
Zero-point vibrational energy (Hartree): 0.116357
Internal energy at 0 K (Hartree): -413.002543
Internal energy at 298.15 K (Hartree): -412.995223
Enthalpy at 298.15 K (Hartree): -412.994279
Free energy at 298.15 K (Hartree): -413.034168
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1525.851511909
Atomization energy at 298.15 K (kcal/mol): -1534.589574734
Atomization enthalpy at 298.15 K (kcal/mol): -1542.886498732
Atomization free energy at 298.15 K (kcal/mol): -1422.207105397