Molecule SMILES: Cc1c2c(nc[nH]2)n[nH]1
Rotational constants A, B, C (GHz): 3.50575, 1.6337, 1.12218
Dipole moment mu (Debye): 5.8021
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1020.9514
Zero-point vibrational energy (Hartree): 0.11625
Internal energy at 0 K (Hartree): -413.019648
Internal energy at 298.15 K (Hartree): -413.012231
Enthalpy at 298.15 K (Hartree): -413.011287
Free energy at 298.15 K (Hartree): -413.052338
Heat capacity at 298.15 K (cal/mol K): 27.517
Atomization energy at 0 K (kcal/mol): -1536.585053354
Atomization energy at 298.15 K (kcal/mol): -1545.262247806
Atomization enthalpy at 298.15 K (kcal/mol): -1553.559171804
Atomization free energy at 298.15 K (kcal/mol): -1433.608943927