Molecule SMILES: CCOC1CC(=O)C1
Rotational constants A, B, C (GHz): 7.23202, 0.92184, 0.86948
Dipole moment mu (Debye): 3.0691
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1329.8643
Zero-point vibrational energy (Hartree): 0.151249
Internal energy at 0 K (Hartree): -384.944034
Internal energy at 298.15 K (Hartree): -384.93541
Enthalpy at 298.15 K (Hartree): -384.934466
Free energy at 298.15 K (Hartree): -384.97798
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1714.049618626
Atomization energy at 298.15 K (kcal/mol): -1724.635695456
Atomization enthalpy at 298.15 K (kcal/mol): -1734.712234978
Atomization free energy at 298.15 K (kcal/mol): -1594.967235696