Molecule SMILES: CC12CC1COCCO2
Rotational constants A, B, C (GHz): 2.53158, 1.60451, 1.20692
Dipole moment mu (Debye): 0.5677
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1108.727
Zero-point vibrational energy (Hartree): 0.183622
Internal energy at 0 K (Hartree): -424.20979
Internal energy at 298.15 K (Hartree): -424.20156
Enthalpy at 298.15 K (Hartree): -424.200616
Free energy at 298.15 K (Hartree): -424.242026
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1976.6232295681
Atomization energy at 298.15 K (kcal/mol): -1990.122830685
Atomization enthalpy at 298.15 K (kcal/mol): -2001.9777307131
Atomization free energy at 298.15 K (kcal/mol): -1833.9697260711