Molecule SMILES: CC(O)C1OC1C1CC1
Rotational constants A, B, C (GHz): 3.14415, 0.92351, 0.79942
Dipole moment mu (Debye): 0.9927
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1512.8595
Zero-point vibrational energy (Hartree): 0.180489
Internal energy at 0 K (Hartree): -424.189196
Internal energy at 298.15 K (Hartree): -424.179361
Enthalpy at 298.15 K (Hartree): -424.178417
Free energy at 298.15 K (Hartree): -424.224663
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -1963.700309222
Atomization energy at 298.15 K (kcal/mol): -1976.192758394
Atomization enthalpy at 298.15 K (kcal/mol): -1988.0476584221
Atomization free energy at 298.15 K (kcal/mol): -1823.074287304