Molecule SMILES: CC12C=CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.53343, 2.01254, 1.36438
Dipole moment mu (Debye): 1.0092
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 980.257
Zero-point vibrational energy (Hartree): 0.159421
Internal energy at 0 K (Hartree): -385.86165
Internal energy at 298.15 K (Hartree): -385.85384
Enthalpy at 298.15 K (Hartree): -385.852896
Free energy at 298.15 K (Hartree): -385.893199
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1895.1807189851
Atomization energy at 298.15 K (kcal/mol): -1907.1673959031
Atomization enthalpy at 298.15 K (kcal/mol): -1917.836303921
Atomization free energy at 298.15 K (kcal/mol): -1765.7231022491