Molecule SMILES: OC1C2CC3(CCC13)O2
Rotational constants A, B, C (GHz): 2.82624, 1.7296, 1.369
Dipole moment mu (Debye): 0.8801
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 988.6621
Zero-point vibrational energy (Hartree): 0.16077
Internal energy at 0 K (Hartree): -422.968163
Internal energy at 298.15 K (Hartree): -422.960969
Enthalpy at 298.15 K (Hartree): -422.960025
Free energy at 298.15 K (Hartree): -422.999313
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1825.3427323391
Atomization energy at 298.15 K (kcal/mol): -1837.715327292
Atomization enthalpy at 298.15 K (kcal/mol): -1848.38423531
Atomization free energy at 298.15 K (kcal/mol): -1695.37871584