Molecule SMILES: CC(C)C1(CO1)C(C)O
Rotational constants A, B, C (GHz): 2.30113, 1.22291, 1.10898
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1291.9172
Zero-point vibrational energy (Hartree): 0.20305
Internal energy at 0 K (Hartree): -425.41357
Internal energy at 298.15 K (Hartree): -425.402968
Enthalpy at 298.15 K (Hartree): -425.402024
Free energy at 298.15 K (Hartree): -425.448924
Heat capacity at 298.15 K (cal/mol K): 39.847
Atomization energy at 0 K (kcal/mol): -2104.1543936741
Atomization energy at 298.15 K (kcal/mol): -2117.9426489311
Atomization enthalpy at 298.15 K (kcal/mol): -2130.983540969
Atomization free energy at 298.15 K (kcal/mol): -1950.086501467