Molecule SMILES: CC(CCO)OC1CC1
Rotational constants A, B, C (GHz): 2.97337, 0.77963, 0.65115
Dipole moment mu (Debye): 1.7399
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1767.623
Zero-point vibrational energy (Hartree): 0.203179
Internal energy at 0 K (Hartree): -425.40026
Internal energy at 298.15 K (Hartree): -425.389495
Enthalpy at 298.15 K (Hartree): -425.38855
Free energy at 298.15 K (Hartree): -425.437113
Heat capacity at 298.15 K (cal/mol K): 38.905
Atomization energy at 0 K (kcal/mol): -2095.8022488841
Atomization energy at 298.15 K (kcal/mol): -2109.4882201741
Atomization enthalpy at 298.15 K (kcal/mol): -2122.5284847031
Atomization free energy at 298.15 K (kcal/mol): -1942.6749926681