Molecule SMILES: OC12CC3CC1C2OC3
Rotational constants A, B, C (GHz): 2.77332, 1.72423, 1.57155
Dipole moment mu (Debye): 1.2298
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 942.6291
Zero-point vibrational energy (Hartree): 0.16209
Internal energy at 0 K (Hartree): -423.02436
Internal energy at 298.15 K (Hartree): -423.017249
Enthalpy at 298.15 K (Hartree): -423.016305
Free energy at 298.15 K (Hartree): -423.055491
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1860.6068556121
Atomization energy at 298.15 K (kcal/mol): -1873.031533812
Atomization enthalpy at 298.15 K (kcal/mol): -1883.70044183
Atomization free energy at 298.15 K (kcal/mol): -1730.630916442