Molecule SMILES: CC1=CCC(O)C11CC1
Rotational constants A, B, C (GHz): 2.07533, 1.76047, 1.18578
Dipole moment mu (Debye): 1.6084
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1137.0885
Zero-point vibrational energy (Hartree): 0.182488
Internal energy at 0 K (Hartree): -387.096034
Internal energy at 298.15 K (Hartree): -387.087093
Enthalpy at 298.15 K (Hartree): -387.086149
Free energy at 298.15 K (Hartree): -387.129388
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -2041.916168527
Atomization energy at 298.15 K (kcal/mol): -2054.9702382541
Atomization enthalpy at 298.15 K (kcal/mol): -2066.825138282
Atomization free energy at 298.15 K (kcal/mol): -1900.2202437641