Molecule SMILES: CC(C)C(C)C1COC1
Rotational constants A, B, C (GHz): 2.69846, 1.04099, 0.80118
Dipole moment mu (Debye): 2.0195
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1515.3824
Zero-point vibrational energy (Hartree): 0.227791
Internal energy at 0 K (Hartree): -389.476206
Internal energy at 298.15 K (Hartree): -389.465685
Enthalpy at 298.15 K (Hartree): -389.46474
Free energy at 298.15 K (Hartree): -389.511838
Heat capacity at 298.15 K (cal/mol K): 39.158
Atomization energy at 0 K (kcal/mol): -2279.7922802471
Atomization energy at 298.15 K (kcal/mol): -2295.4090967301
Atomization enthalpy at 298.15 K (kcal/mol): -2309.635353269
Atomization free energy at 298.15 K (kcal/mol): -2112.7838974421