Molecule SMILES: CC1CC(CC2CO2)O1
Rotational constants A, B, C (GHz): 4.56343, 0.74451, 0.72189
Dipole moment mu (Debye): 2.6251
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1646.3079
Zero-point vibrational energy (Hartree): 0.181427
Internal energy at 0 K (Hartree): -424.192055
Internal energy at 298.15 K (Hartree): -424.182762
Enthalpy at 298.15 K (Hartree): -424.181818
Free energy at 298.15 K (Hartree): -424.22741
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1965.4943574531
Atomization energy at 298.15 K (kcal/mol): -1978.3269165031
Atomization enthalpy at 298.15 K (kcal/mol): -1990.1818165311
Atomization free energy at 298.15 K (kcal/mol): -1824.7980545271