Molecule SMILES: CC1CC1C1(O)COC1
Rotational constants A, B, C (GHz): 2.98445, 1.13445, 1.09122
Dipole moment mu (Debye): 0.7816
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1242.7355
Zero-point vibrational energy (Hartree): 0.181384
Internal energy at 0 K (Hartree): -424.18705
Internal energy at 298.15 K (Hartree): -424.177723
Enthalpy at 298.15 K (Hartree): -424.176779
Free energy at 298.15 K (Hartree): -424.22128
Heat capacity at 298.15 K (cal/mol K): 35.231
Atomization energy at 0 K (kcal/mol): -1962.3536749081
Atomization energy at 298.15 K (kcal/mol): -1975.1648986521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.0197986801
Atomization free energy at 298.15 K (kcal/mol): -1820.951424357