Molecule SMILES: Cc1c2c([nH]nn2)n[nH]1
Rotational constants A, B, C (GHz): 3.50412, 1.65276, 1.13093
Dipole moment mu (Debye): 3.6451
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 997.9328
Zero-point vibrational energy (Hartree): 0.10412
Internal energy at 0 K (Hartree): -429.034663
Internal energy at 298.15 K (Hartree): -429.027506
Enthalpy at 298.15 K (Hartree): -429.026562
Free energy at 298.15 K (Hartree): -429.067252
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1397.402929645
Atomization energy at 298.15 K (kcal/mol): -1405.354096184
Atomization enthalpy at 298.15 K (kcal/mol): -1413.058024177
Atomization free energy at 298.15 K (kcal/mol): -1300.740815776