Molecule SMILES: CCC(C)COC1CC1
Rotational constants A, B, C (GHz): 4.71934, 0.62855, 0.60376
Dipole moment mu (Debye): 0.9385
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1989.9676
Zero-point vibrational energy (Hartree): 0.226792
Internal energy at 0 K (Hartree): -389.476692
Internal energy at 298.15 K (Hartree): -389.465702
Enthalpy at 298.15 K (Hartree): -389.464757
Free energy at 298.15 K (Hartree): -389.5138
Heat capacity at 298.15 K (cal/mol K): 39.95
Atomization energy at 0 K (kcal/mol): -2280.0972496211
Atomization energy at 298.15 K (kcal/mol): -2295.4197643831
Atomization enthalpy at 298.15 K (kcal/mol): -2309.646020922
Atomization free energy at 298.15 K (kcal/mol): -2114.0150701001