Molecule SMILES: COC1C2(O)CCC12O
Rotational constants A, B, C (GHz): 2.13304, 1.38988, 1.26909
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1141.9211
Zero-point vibrational energy (Hartree): 0.156297
Internal energy at 0 K (Hartree): -460.106744
Internal energy at 298.15 K (Hartree): -460.096974
Enthalpy at 298.15 K (Hartree): -460.09603
Free energy at 298.15 K (Hartree): -460.141066
Heat capacity at 298.15 K (cal/mol K): 35.666
Atomization energy at 0 K (kcal/mol): -1775.6277043051
Atomization energy at 298.15 K (kcal/mol): -1786.383208565
Atomization enthalpy at 298.15 K (kcal/mol): -1797.052116583
Atomization free energy at 298.15 K (kcal/mol): -1647.3981226821