Molecule SMILES: CC(O)C1COC11CC1
Rotational constants A, B, C (GHz): 2.53393, 1.34184, 0.9842
Dipole moment mu (Debye): 2.3836
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1258.8153
Zero-point vibrational energy (Hartree): 0.180726
Internal energy at 0 K (Hartree): -424.18982
Internal energy at 298.15 K (Hartree): -424.180348
Enthalpy at 298.15 K (Hartree): -424.179404
Free energy at 298.15 K (Hartree): -424.224192
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -1964.0918748381
Atomization energy at 298.15 K (kcal/mol): -1976.812109777
Atomization enthalpy at 298.15 K (kcal/mol): -1988.667009805
Atomization free energy at 298.15 K (kcal/mol): -1822.7787305651