Molecule SMILES: CC1(COC1)C1CC1O
Rotational constants A, B, C (GHz): 2.9816, 1.1347, 1.08387
Dipole moment mu (Debye): 3.2531
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1231.252
Zero-point vibrational energy (Hartree): 0.181623
Internal energy at 0 K (Hartree): -424.1799
Internal energy at 298.15 K (Hartree): -424.170643
Enthalpy at 298.15 K (Hartree): -424.169699
Free energy at 298.15 K (Hartree): -424.214359
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1957.866985558
Atomization energy at 298.15 K (kcal/mol): -1970.722134932
Atomization enthalpy at 298.15 K (kcal/mol): -1982.57703496
Atomization free energy at 298.15 K (kcal/mol): -1816.608434568