Molecule SMILES: CC1COC1C1CC1O
Rotational constants A, B, C (GHz): 2.97566, 1.17082, 0.92869
Dipole moment mu (Debye): 2.5964
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1312.3843
Zero-point vibrational energy (Hartree): 0.182164
Internal energy at 0 K (Hartree): -424.188588
Internal energy at 298.15 K (Hartree): -424.179401
Enthalpy at 298.15 K (Hartree): -424.178457
Free energy at 298.15 K (Hartree): -424.223166
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -1963.3187837501
Atomization energy at 298.15 K (kcal/mol): -1976.217858754
Atomization enthalpy at 298.15 K (kcal/mol): -1988.072758782
Atomization free energy at 298.15 K (kcal/mol): -1822.134906331