Molecule SMILES: CC(O)C(C)C1COC1
Rotational constants A, B, C (GHz): 2.74616, 1.06824, 0.8184
Dipole moment mu (Debye): 2.7809
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1453.0428
Zero-point vibrational energy (Hartree): 0.204069
Internal energy at 0 K (Hartree): -425.405972
Internal energy at 298.15 K (Hartree): -425.395642
Enthalpy at 298.15 K (Hartree): -425.394698
Free energy at 298.15 K (Hartree): -425.441431
Heat capacity at 298.15 K (cal/mol K): 38.057
Atomization energy at 0 K (kcal/mol): -2099.3865802921
Atomization energy at 298.15 K (kcal/mol): -2113.3455179971
Atomization enthalpy at 298.15 K (kcal/mol): -2126.386410035
Atomization free energy at 298.15 K (kcal/mol): -1945.3845765301