Molecule SMILES: OC1(CC1)CC1OC1
Rotational constants A, B, C (GHz): 4.67625, 1.31456, 1.21512
Dipole moment mu (Debye): 2.8664
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1043.451
Zero-point vibrational energy (Hartree): 0.152796
Internal energy at 0 K (Hartree): -384.900175
Internal energy at 298.15 K (Hartree): -384.892183
Enthalpy at 298.15 K (Hartree): -384.891238
Free energy at 298.15 K (Hartree): -384.932668
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1686.527701395
Atomization energy at 298.15 K (kcal/mol): -1697.5103639131
Atomization enthalpy at 298.15 K (kcal/mol): -1707.586275926
Atomization free energy at 298.15 K (kcal/mol): -1566.533547888