Molecule SMILES: CC(=O)C1(COC1)O
Rotational constants A, B, C (GHz): 3.2312, 1.7784, 1.45626
Dipole moment mu (Debye): 3.0025
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 901.2483
Zero-point vibrational energy (Hartree): 0.127593
Internal energy at 0 K (Hartree): -420.864374
Internal energy at 298.15 K (Hartree): -420.855758
Enthalpy at 298.15 K (Hartree): -420.854814
Free energy at 298.15 K (Hartree): -420.898435
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1527.7290188371
Atomization energy at 298.15 K (kcal/mol): -1536.542382742
Atomization enthalpy at 298.15 K (kcal/mol): -1545.432930254
Atomization free energy at 298.15 K (kcal/mol): -1421.833737542