Molecule SMILES: OC1CC23CCC2(C1)O3
Rotational constants A, B, C (GHz): 3.61338, 1.31176, 1.2097
Dipole moment mu (Debye): 1.3848
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1087.2599
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -422.98973
Internal energy at 298.15 K (Hartree): -422.982029
Enthalpy at 298.15 K (Hartree): -422.981084
Free energy at 298.15 K (Hartree): -423.021563
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1838.8762189421
Atomization energy at 298.15 K (kcal/mol): -1850.930666832
Atomization enthalpy at 298.15 K (kcal/mol): -1861.598947341
Atomization free energy at 298.15 K (kcal/mol): -1709.3407910901