Molecule SMILES: O=CCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.18296, 0.96395, 0.85992
Dipole moment mu (Debye): 3.8145
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1348.0651
Zero-point vibrational energy (Hartree): 0.159294
Internal energy at 0 K (Hartree): -423.028044
Internal energy at 298.15 K (Hartree): -423.019692
Enthalpy at 298.15 K (Hartree): -423.018748
Free energy at 298.15 K (Hartree): -423.062164
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1862.9185987681
Atomization energy at 298.15 K (kcal/mol): -1874.5645382991
Atomization enthalpy at 298.15 K (kcal/mol): -1885.233446317
Atomization free energy at 298.15 K (kcal/mol): -1734.818283999