Molecule SMILES: Cc1cc(co1)C(C)C
Rotational constants A, B, C (GHz): 3.87872, 0.96038, 0.82107
Dipole moment mu (Debye): 0.6765
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1479.2895
Zero-point vibrational energy (Hartree): 0.181675
Internal energy at 0 K (Hartree): -387.13848
Internal energy at 298.15 K (Hartree): -387.12885
Enthalpy at 298.15 K (Hartree): -387.127906
Free energy at 298.15 K (Hartree): -387.173203
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -2068.5514155411
Atomization energy at 298.15 K (kcal/mol): -2081.1731315671
Atomization enthalpy at 298.15 K (kcal/mol): -2093.028031595
Atomization free energy at 298.15 K (kcal/mol): -1927.7145505991