Molecule SMILES: Cc1c2c([nH]n1)[nH]nn2
Rotational constants A, B, C (GHz): 3.49853, 1.64555, 1.12696
Dipole moment mu (Debye): 4.0952
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1000.1921
Zero-point vibrational energy (Hartree): 0.103589
Internal energy at 0 K (Hartree): -429.033123
Internal energy at 298.15 K (Hartree): -429.025828
Enthalpy at 298.15 K (Hartree): -429.024884
Free energy at 298.15 K (Hartree): -429.064817
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1396.436565785
Atomization energy at 298.15 K (kcal/mol): -1404.301136082
Atomization enthalpy at 298.15 K (kcal/mol): -1412.005064075
Atomization free energy at 298.15 K (kcal/mol): -1299.212831361