Molecule SMILES: CC(C)(O)C1CC1CO
Rotational constants A, B, C (GHz): 2.23247, 1.30705, 1.0573
Dipole moment mu (Debye): 3.0985
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1275.9414
Zero-point vibrational energy (Hartree): 0.204421
Internal energy at 0 K (Hartree): -425.413387
Internal energy at 298.15 K (Hartree): -425.40326
Enthalpy at 298.15 K (Hartree): -425.402316
Free energy at 298.15 K (Hartree): -425.447719
Heat capacity at 298.15 K (cal/mol K): 39.435
Atomization energy at 0 K (kcal/mol): -2104.0395595271
Atomization energy at 298.15 K (kcal/mol): -2118.125881559
Atomization enthalpy at 298.15 K (kcal/mol): -2131.166773597
Atomization free energy at 298.15 K (kcal/mol): -1949.330353122