Molecule SMILES: CC1=Cc2c(cn[nH]2)C1
Rotational constants A, B, C (GHz): 5.06138, 1.19366, 0.97749
Dipole moment mu (Debye): 2.8677
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1180.9939
Zero-point vibrational energy (Hartree): 0.138971
Internal energy at 0 K (Hartree): -380.905164
Internal energy at 298.15 K (Hartree): -380.897788
Enthalpy at 298.15 K (Hartree): -380.896843
Free energy at 298.15 K (Hartree): -380.936785
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1761.9536556861
Atomization energy at 298.15 K (kcal/mol): -1772.4349385131
Atomization enthalpy at 298.15 K (kcal/mol): -1781.917227012
Atomization free energy at 298.15 K (kcal/mol): -1645.5519912041