Molecule SMILES: CC1OC(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.03763, 1.69042, 1.14668
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1167.8528
Zero-point vibrational energy (Hartree): 0.180833
Internal energy at 0 K (Hartree): -424.264421
Internal energy at 298.15 K (Hartree): -424.254775
Enthalpy at 298.15 K (Hartree): -424.253831
Free energy at 298.15 K (Hartree): -424.298722
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -2010.9046737471
Atomization energy at 298.15 K (kcal/mol): -2023.51572212
Atomization enthalpy at 298.15 K (kcal/mol): -2035.370622148
Atomization free energy at 298.15 K (kcal/mol): -1869.5469763351