Molecule SMILES: Cc1c[nH]c2n1nnn2
Rotational constants A, B, C (GHz): 3.32896, 1.80509, 1.179
Dipole moment mu (Debye): 7.0451
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 965.2718
Zero-point vibrational energy (Hartree): 0.103408
Internal energy at 0 K (Hartree): -429.042918
Internal energy at 298.15 K (Hartree): -429.035904
Enthalpy at 298.15 K (Hartree): -429.03496
Free energy at 298.15 K (Hartree): -429.074296
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1402.58301644
Atomization energy at 298.15 K (kcal/mol): -1410.623916766
Atomization enthalpy at 298.15 K (kcal/mol): -1418.327844759
Atomization free energy at 298.15 K (kcal/mol): -1305.160989172