Molecule SMILES: CC1OC2CC2(CO)O1
Rotational constants A, B, C (GHz): 2.65003, 1.4181, 1.12197
Dipole moment mu (Debye): 0.7328
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1147.7809
Zero-point vibrational energy (Hartree): 0.158107
Internal energy at 0 K (Hartree): -460.143341
Internal energy at 298.15 K (Hartree): -460.134623
Enthalpy at 298.15 K (Hartree): -460.133679
Free energy at 298.15 K (Hartree): -460.176762
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1798.5926511781
Atomization energy at 298.15 K (kcal/mol): -1810.0082949061
Atomization enthalpy at 298.15 K (kcal/mol): -1820.677202924
Atomization free energy at 298.15 K (kcal/mol): -1669.797683946