Molecule SMILES: Cc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 6.63097, 2.06353, 1.60515
Dipole moment mu (Debye): 3.2012
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 780.073
Zero-point vibrational energy (Hartree): 0.125973
Internal energy at 0 K (Hartree): -304.75578
Internal energy at 298.15 K (Hartree): -304.748592
Enthalpy at 298.15 K (Hartree): -304.747648
Free energy at 298.15 K (Hartree): -304.787046
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1475.909953126
Atomization energy at 298.15 K (kcal/mol): -1484.730847139
Atomization enthalpy at 298.15 K (kcal/mol): -1493.029026155
Atomization free energy at 298.15 K (kcal/mol): -1377.539759759