Molecule SMILES: CC1(O)C2COCC12O
Rotational constants A, B, C (GHz): 2.36568, 1.66215, 1.31806
Dipole moment mu (Debye): 2.5885
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1038.8552
Zero-point vibrational energy (Hartree): 0.158218
Internal energy at 0 K (Hartree): -460.145545
Internal energy at 298.15 K (Hartree): -460.136805
Enthalpy at 298.15 K (Hartree): -460.135861
Free energy at 298.15 K (Hartree): -460.178058
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1799.9756810141
Atomization energy at 298.15 K (kcal/mol): -1811.377519544
Atomization enthalpy at 298.15 K (kcal/mol): -1822.046427562
Atomization free energy at 298.15 K (kcal/mol): -1670.61093561