Molecule SMILES: CC(=O)CC1(COC1)O
Rotational constants A, B, C (GHz): 3.0789, 1.06309, 0.96023
Dipole moment mu (Debye): 3.4328
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1298.0715
Zero-point vibrational energy (Hartree): 0.15665
Internal energy at 0 K (Hartree): -460.16268
Internal energy at 298.15 K (Hartree): -460.153247
Enthalpy at 298.15 K (Hartree): -460.152303
Free energy at 298.15 K (Hartree): -460.197825
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1810.7280477291
Atomization energy at 298.15 K (kcal/mol): -1821.6950225221
Atomization enthalpy at 298.15 K (kcal/mol): -1832.3639305401
Atomization free energy at 298.15 K (kcal/mol): -1683.014906013