Molecule SMILES: CCC1COCOC1C
Rotational constants A, B, C (GHz): 2.48212, 1.25461, 0.96006
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1329.5869
Zero-point vibrational energy (Hartree): 0.206621
Internal energy at 0 K (Hartree): -425.435028
Internal energy at 298.15 K (Hartree): -425.425633
Enthalpy at 298.15 K (Hartree): -425.424689
Free energy at 298.15 K (Hartree): -425.468997
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -2117.6194817961
Atomization energy at 298.15 K (kcal/mol): -2132.165140416
Atomization enthalpy at 298.15 K (kcal/mol): -2145.2060324541
Atomization free energy at 298.15 K (kcal/mol): -1962.682489624