Molecule SMILES: OC1(CC1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.21192, 1.34285, 1.16348
Dipole moment mu (Debye): 1.8807
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1119.3778
Zero-point vibrational energy (Hartree): 0.158018
Internal energy at 0 K (Hartree): -422.971004
Internal energy at 298.15 K (Hartree): -422.962659
Enthalpy at 298.15 K (Hartree): -422.961715
Free energy at 298.15 K (Hartree): -423.003909
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -1827.1254854081
Atomization energy at 298.15 K (kcal/mol): -1838.7758175021
Atomization enthalpy at 298.15 K (kcal/mol): -1849.44472552
Atomization free energy at 298.15 K (kcal/mol): -1698.2627472041