Molecule SMILES: CC12COC3C1C2C3O
Rotational constants A, B, C (GHz): 2.92279, 1.59219, 1.22658
Dipole moment mu (Debye): 0.6081
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1053.5407
Zero-point vibrational energy (Hartree): 0.159848
Internal energy at 0 K (Hartree): -422.993932
Internal energy at 298.15 K (Hartree): -422.986099
Enthalpy at 298.15 K (Hartree): -422.985154
Free energy at 298.15 K (Hartree): -423.025757
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1841.51301176
Atomization energy at 298.15 K (kcal/mol): -1853.4846284621
Atomization enthalpy at 298.15 K (kcal/mol): -1864.152908971
Atomization free energy at 298.15 K (kcal/mol): -1711.972563836