Molecule SMILES: CC1(CC1)C(=O)COC
Rotational constants A, B, C (GHz): 3.51381, 0.90193, 0.77127
Dipole moment mu (Debye): 3.5656
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1545.7161
Zero-point vibrational energy (Hartree): 0.179416
Internal energy at 0 K (Hartree): -424.219821
Internal energy at 298.15 K (Hartree): -424.209523
Enthalpy at 298.15 K (Hartree): -424.208579
Free energy at 298.15 K (Hartree): -424.256033
Heat capacity at 298.15 K (cal/mol K): 36.824
Atomization energy at 0 K (kcal/mol): -1982.9177723471
Atomization energy at 298.15 K (kcal/mol): -1995.1196848521
Atomization enthalpy at 298.15 K (kcal/mol): -2006.97458488
Atomization free energy at 298.15 K (kcal/mol): -1842.7592446341