Molecule SMILES: C1CC(O1)C1=CCCC1
Rotational constants A, B, C (GHz): 4.16452, 0.97433, 0.90825
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1377.4457
Zero-point vibrational energy (Hartree): 0.184279
Internal energy at 0 K (Hartree): -387.087996
Internal energy at 298.15 K (Hartree): -387.079554
Enthalpy at 298.15 K (Hartree): -387.078609
Free energy at 298.15 K (Hartree): -387.121997
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -2036.872251185
Atomization energy at 298.15 K (kcal/mol): -2050.239447903
Atomization enthalpy at 298.15 K (kcal/mol): -2062.093720422
Atomization free energy at 298.15 K (kcal/mol): -1895.582324745