Molecule SMILES: CC1CC2(O)COC1C2
Rotational constants A, B, C (GHz): 2.75765, 1.52828, 1.34835
Dipole moment mu (Debye): 1.032
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1058.5156
Zero-point vibrational energy (Hartree): 0.184007
Internal energy at 0 K (Hartree): -424.241254
Internal energy at 298.15 K (Hartree): -424.233161
Enthalpy at 298.15 K (Hartree): -424.232217
Free energy at 298.15 K (Hartree): -424.273251
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1996.3671727441
Atomization energy at 298.15 K (kcal/mol): -2009.952742594
Atomization enthalpy at 298.15 K (kcal/mol): -2021.807642622
Atomization free energy at 298.15 K (kcal/mol): -1853.563694596