Molecule SMILES: CC(O)CC1COC1C
Rotational constants A, B, C (GHz): 3.06282, 0.91299, 0.76152
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1566.8356
Zero-point vibrational energy (Hartree): 0.203962
Internal energy at 0 K (Hartree): -425.412991
Internal energy at 298.15 K (Hartree): -425.402572
Enthalpy at 298.15 K (Hartree): -425.401628
Free energy at 298.15 K (Hartree): -425.449158
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -2103.791065963
Atomization energy at 298.15 K (kcal/mol): -2117.6941553671
Atomization enthalpy at 298.15 K (kcal/mol): -2130.735047405
Atomization free energy at 298.15 K (kcal/mol): -1950.2333385731