Molecule SMILES: CC12COC1C(O)CC2
Rotational constants A, B, C (GHz): 2.66782, 1.50532, 1.24668
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1100.3872
Zero-point vibrational energy (Hartree): 0.183726
Internal energy at 0 K (Hartree): -424.228432
Internal energy at 298.15 K (Hartree): -424.220094
Enthalpy at 298.15 K (Hartree): -424.21915
Free energy at 298.15 K (Hartree): -424.260945
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1988.3212523461
Atomization energy at 298.15 K (kcal/mol): -2001.7530824911
Atomization enthalpy at 298.15 K (kcal/mol): -2013.607982519
Atomization free energy at 298.15 K (kcal/mol): -1845.841568842