Molecule SMILES: CC(CO)C1COC1C
Rotational constants A, B, C (GHz): 2.61418, 1.04378, 0.8214
Dipole moment mu (Debye): 2.32
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1459.7864
Zero-point vibrational energy (Hartree): 0.204071
Internal energy at 0 K (Hartree): -425.406135
Internal energy at 298.15 K (Hartree): -425.395635
Enthalpy at 298.15 K (Hartree): -425.394691
Free energy at 298.15 K (Hartree): -425.441951
Heat capacity at 298.15 K (cal/mol K): 38.195
Atomization energy at 0 K (kcal/mol): -2099.4888642591
Atomization energy at 298.15 K (kcal/mol): -2113.3411254341
Atomization enthalpy at 298.15 K (kcal/mol): -2126.3820174721
Atomization free energy at 298.15 K (kcal/mol): -1945.71088121