Molecule SMILES: Cc1cc(cc(c1)C)C
Rotational constants A, B, C (GHz): 1.74623, 1.7462, 0.88748
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 95.45
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1368.0127
Zero-point vibrational energy (Hartree): 0.18179
Internal energy at 0 K (Hartree): -350.046213
Internal energy at 298.15 K (Hartree): -350.036162
Enthalpy at 298.15 K (Hartree): -350.035218
Free energy at 298.15 K (Hartree): -350.084296
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2147.3288954011
Atomization energy at 298.15 K (kcal/mol): -2159.6870576471
Atomization enthalpy at 298.15 K (kcal/mol): -2171.541957675
Atomization free energy at 298.15 K (kcal/mol): -2008.8564843711