Molecule SMILES: CC(C)C1CCC2OC12
Rotational constants A, B, C (GHz): 2.97068, 1.21012, 0.96676
Dipole moment mu (Debye): 1.695
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1314.9976
Zero-point vibrational energy (Hartree): 0.206265
Internal energy at 0 K (Hartree): -388.297737
Internal energy at 298.15 K (Hartree): -388.288661
Enthalpy at 298.15 K (Hartree): -388.287717
Free energy at 298.15 K (Hartree): -388.331434
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -2168.14399644
Atomization energy at 298.15 K (kcal/mol): -2182.8904579401
Atomization enthalpy at 298.15 K (kcal/mol): -2195.931349978
Atomization free energy at 298.15 K (kcal/mol): -2013.2923454921