Molecule SMILES: CC(O)C1C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.59857, 1.32366, 1.04684
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1226.5981
Zero-point vibrational energy (Hartree): 0.181403
Internal energy at 0 K (Hartree): -424.171863
Internal energy at 298.15 K (Hartree): -424.162642
Enthalpy at 298.15 K (Hartree): -424.161698
Free energy at 298.15 K (Hartree): -424.205788
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -1952.823695725
Atomization energy at 298.15 K (kcal/mol): -1965.701435423
Atomization enthalpy at 298.15 K (kcal/mol): -1977.556335451
Atomization free energy at 298.15 K (kcal/mol): -1811.2300549291