Molecule SMILES: CC1CC(O)C1OC=O
Rotational constants A, B, C (GHz): 2.12233, 1.3197, 0.91009
Dipole moment mu (Debye): 3.4973
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1299.9239
Zero-point vibrational energy (Hartree): 0.157469
Internal energy at 0 K (Hartree): -460.174816
Internal energy at 298.15 K (Hartree): -460.165376
Enthalpy at 298.15 K (Hartree): -460.164432
Free energy at 298.15 K (Hartree): -460.210219
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -1818.3434969531
Atomization energy at 298.15 K (kcal/mol): -1829.306079183
Atomization enthalpy at 298.15 K (kcal/mol): -1839.974987201
Atomization free energy at 298.15 K (kcal/mol): -1690.792252559