Molecule SMILES: CC1COC11CC1
Rotational constants A, B, C (GHz): 3.94397, 2.62189, 1.91641
Dipole moment mu (Debye): 1.7269
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 731.2122
Zero-point vibrational energy (Hartree): 0.14773
Internal energy at 0 K (Hartree): -309.686189
Internal energy at 298.15 K (Hartree): -309.679072
Enthalpy at 298.15 K (Hartree): -309.678127
Free energy at 298.15 K (Hartree): -309.717384
Heat capacity at 298.15 K (cal/mol K): 26.61
Atomization energy at 0 K (kcal/mol): -1592.773464232
Atomization energy at 298.15 K (kcal/mol): -1603.4166443811
Atomization enthalpy at 298.15 K (kcal/mol): -1612.900187898
Atomization free energy at 298.15 K (kcal/mol): -1481.34794612