Molecule SMILES: OC12CC1OC1(CC1)C2
Rotational constants A, B, C (GHz): 3.60546, 1.28855, 1.17817
Dipole moment mu (Debye): 2.1811
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1106.6331
Zero-point vibrational energy (Hartree): 0.158844
Internal energy at 0 K (Hartree): -422.992739
Internal energy at 298.15 K (Hartree): -422.984821
Enthalpy at 298.15 K (Hartree): -422.983877
Free energy at 298.15 K (Hartree): -423.024724
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1840.764393523
Atomization energy at 298.15 K (kcal/mol): -1852.68267196
Atomization enthalpy at 298.15 K (kcal/mol): -1863.351579978
Atomization free energy at 298.15 K (kcal/mol): -1711.3243470391