Molecule SMILES: CC1C(O)COC11CC1
Rotational constants A, B, C (GHz): 2.27284, 1.67308, 1.24891
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1102.1906
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -424.214285
Internal energy at 298.15 K (Hartree): -424.205141
Enthalpy at 298.15 K (Hartree): -424.204197
Free energy at 298.15 K (Hartree): -424.248283
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1979.4438825231
Atomization energy at 298.15 K (kcal/mol): -1992.369940414
Atomization enthalpy at 298.15 K (kcal/mol): -2004.2248404421
Atomization free energy at 298.15 K (kcal/mol): -1837.896049884