Molecule SMILES: Cc1c[nH]c2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.34096, 1.59551, 1.08709
Dipole moment mu (Debye): 3.648
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1060.3638
Zero-point vibrational energy (Hartree): 0.127235
Internal energy at 0 K (Hartree): -396.960279
Internal energy at 298.15 K (Hartree): -396.95244
Enthalpy at 298.15 K (Hartree): -396.951496
Free energy at 298.15 K (Hartree): -396.992409
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1647.9346428771
Atomization energy at 298.15 K (kcal/mol): -1657.2362087841
Atomization enthalpy at 298.15 K (kcal/mol): -1666.126128787
Atomization free energy at 298.15 K (kcal/mol): -1538.229754443