Molecule SMILES: CC(C)C(C)OC1CC1
Rotational constants A, B, C (GHz): 2.68528, 0.95811, 0.84904
Dipole moment mu (Debye): 0.9967
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1546.2728
Zero-point vibrational energy (Hartree): 0.226291
Internal energy at 0 K (Hartree): -389.479095
Internal energy at 298.15 K (Hartree): -389.468125
Enthalpy at 298.15 K (Hartree): -389.467181
Free energy at 298.15 K (Hartree): -389.51558
Heat capacity at 298.15 K (cal/mol K): 40.706
Atomization energy at 0 K (kcal/mol): -2281.605153748
Atomization energy at 298.15 K (kcal/mol): -2296.9402186901
Atomization enthalpy at 298.15 K (kcal/mol): -2311.167102738
Atomization free energy at 298.15 K (kcal/mol): -2115.1320361201