Molecule SMILES: CC(CO)CC1COC1
Rotational constants A, B, C (GHz): 3.8755, 0.67949, 0.66471
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1777.7452
Zero-point vibrational energy (Hartree): 0.204507
Internal energy at 0 K (Hartree): -425.40002
Internal energy at 298.15 K (Hartree): -425.389486
Enthalpy at 298.15 K (Hartree): -425.388542
Free energy at 298.15 K (Hartree): -425.437074
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -2095.6516467241
Atomization energy at 298.15 K (kcal/mol): -2109.482572593
Atomization enthalpy at 298.15 K (kcal/mol): -2122.523464631
Atomization free energy at 298.15 K (kcal/mol): -1942.650519817