Molecule SMILES: CC(C)(C)C1CC1O
Rotational constants A, B, C (GHz): 2.94123, 1.57277, 1.40439
Dipole moment mu (Debye): 1.4205
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1040.5242
Zero-point vibrational energy (Hartree): 0.198227
Internal energy at 0 K (Hartree): -350.193038
Internal energy at 298.15 K (Hartree): -350.18355
Enthalpy at 298.15 K (Hartree): -350.182606
Free energy at 298.15 K (Hartree): -350.226211
Heat capacity at 298.15 K (cal/mol K): 36.788
Atomization energy at 0 K (kcal/mol): -2006.2924825971
Atomization energy at 298.15 K (kcal/mol): -2019.8912301361
Atomization enthalpy at 298.15 K (kcal/mol): -2032.339753678
Atomization free energy at 298.15 K (kcal/mol): -1860.239135338