Molecule SMILES: CC(C)(C)OC1CC1
Rotational constants A, B, C (GHz): 3.59077, 1.28607, 1.24674
Dipole moment mu (Debye): 1.0589
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1140.0245
Zero-point vibrational energy (Hartree): 0.197238
Internal energy at 0 K (Hartree): -350.192582
Internal energy at 298.15 K (Hartree): -350.182967
Enthalpy at 298.15 K (Hartree): -350.182023
Free energy at 298.15 K (Hartree): -350.22676
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -2006.0063384931
Atomization energy at 298.15 K (kcal/mol): -2019.5253923891
Atomization enthalpy at 298.15 K (kcal/mol): -2031.973915931
Atomization free energy at 298.15 K (kcal/mol): -1860.5836377791