Molecule SMILES: CC(C)(C)C1CC1CO
Rotational constants A, B, C (GHz): 2.78953, 0.93029, 0.86083
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1519.2605
Zero-point vibrational energy (Hartree): 0.226579
Internal energy at 0 K (Hartree): -389.475266
Internal energy at 298.15 K (Hartree): -389.46418
Enthalpy at 298.15 K (Hartree): -389.463236
Free energy at 298.15 K (Hartree): -389.51135
Heat capacity at 298.15 K (cal/mol K): 41.758
Atomization energy at 0 K (kcal/mol): -2279.202421787
Atomization energy at 298.15 K (kcal/mol): -2294.4646956851
Atomization enthalpy at 298.15 K (kcal/mol): -2308.691579733
Atomization free energy at 298.15 K (kcal/mol): -2112.4776730501