Molecule SMILES: CC(C)(CO)C1CC1
Rotational constants A, B, C (GHz): 3.35227, 1.36185, 1.26545
Dipole moment mu (Debye): 1.3477
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1098.8445
Zero-point vibrational energy (Hartree): 0.198478
Internal energy at 0 K (Hartree): -350.191069
Internal energy at 298.15 K (Hartree): -350.181388
Enthalpy at 298.15 K (Hartree): -350.180444
Free energy at 298.15 K (Hartree): -350.224931
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2005.0569173761
Atomization energy at 298.15 K (kcal/mol): -2018.5345556781
Atomization enthalpy at 298.15 K (kcal/mol): -2030.98307922
Atomization free energy at 298.15 K (kcal/mol): -1859.4359238181