Molecule SMILES: CCC12COC1CC2O
Rotational constants A, B, C (GHz): 2.16194, 1.5294, 1.22275
Dipole moment mu (Debye): 1.0262
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1148.0507
Zero-point vibrational energy (Hartree): 0.181651
Internal energy at 0 K (Hartree): -424.192446
Internal energy at 298.15 K (Hartree): -424.183224
Enthalpy at 298.15 K (Hartree): -424.18228
Free energy at 298.15 K (Hartree): -424.226912
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1965.7397134721
Atomization energy at 298.15 K (kcal/mol): -1978.616825661
Atomization enthalpy at 298.15 K (kcal/mol): -1990.471725689
Atomization free energy at 298.15 K (kcal/mol): -1824.4855550451