Molecule SMILES: O=CC1OCC2CCC12
Rotational constants A, B, C (GHz): 2.69039, 1.53714, 1.26619
Dipole moment mu (Debye): 3.3153
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1054.8713
Zero-point vibrational energy (Hartree): 0.160403
Internal energy at 0 K (Hartree): -423.021291
Internal energy at 298.15 K (Hartree): -423.013429
Enthalpy at 298.15 K (Hartree): -423.012485
Free energy at 298.15 K (Hartree): -423.054172
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1858.6810304911
Atomization energy at 298.15 K (kcal/mol): -1870.634449432
Atomization enthalpy at 298.15 K (kcal/mol): -1881.3033574501
Atomization free energy at 298.15 K (kcal/mol): -1729.803232071