Molecule SMILES: CC(C)(C)COC1CC1
Rotational constants A, B, C (GHz): 3.38781, 0.79364, 0.77759
Dipole moment mu (Debye): 0.9119
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1671.7361
Zero-point vibrational energy (Hartree): 0.22589
Internal energy at 0 K (Hartree): -389.479734
Internal energy at 298.15 K (Hartree): -389.468777
Enthalpy at 298.15 K (Hartree): -389.467833
Free energy at 298.15 K (Hartree): -389.516003
Heat capacity at 298.15 K (cal/mol K): 40.974
Atomization energy at 0 K (kcal/mol): -2282.0061319991
Atomization energy at 298.15 K (kcal/mol): -2297.3493545581
Atomization enthalpy at 298.15 K (kcal/mol): -2311.576238606
Atomization free energy at 298.15 K (kcal/mol): -2115.3974724271