Molecule SMILES: C1C(CC12COC2)O
Rotational constants A, B, C (GHz): 5.70629, 1.19215, 1.18595
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1052.6592
Zero-point vibrational energy (Hartree): 0.153656
Internal energy at 0 K (Hartree): -384.899934
Internal energy at 298.15 K (Hartree): -384.892214
Enthalpy at 298.15 K (Hartree): -384.89127
Free energy at 298.15 K (Hartree): -384.93246
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1686.376471726
Atomization energy at 298.15 K (kcal/mol): -1697.5298166921
Atomization enthalpy at 298.15 K (kcal/mol): -1707.606356214
Atomization free energy at 298.15 K (kcal/mol): -1566.4030260161