Molecule SMILES: CC1C2(O)COC12C
Rotational constants A, B, C (GHz): 2.22469, 2.17157, 1.83284
Dipole moment mu (Debye): 2.0213
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 887.29
Zero-point vibrational energy (Hartree): 0.151713
Internal energy at 0 K (Hartree): -384.900285
Internal energy at 298.15 K (Hartree): -384.891777
Enthalpy at 298.15 K (Hartree): -384.890833
Free energy at 298.15 K (Hartree): -384.932561
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1686.5967273851
Atomization energy at 298.15 K (kcal/mol): -1697.255595259
Atomization enthalpy at 298.15 K (kcal/mol): -1707.332134781
Atomization free energy at 298.15 K (kcal/mol): -1566.466404425