Molecule SMILES: CC(C)CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.51514, 0.96933, 0.89955
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1471.0263
Zero-point vibrational energy (Hartree): 0.202406
Internal energy at 0 K (Hartree): -425.41097
Internal energy at 298.15 K (Hartree): -425.400098
Enthalpy at 298.15 K (Hartree): -425.399154
Free energy at 298.15 K (Hartree): -425.446751
Heat capacity at 298.15 K (cal/mol K): 40.786
Atomization energy at 0 K (kcal/mol): -2102.5228702741
Atomization energy at 298.15 K (kcal/mol): -2116.1416981011
Atomization enthalpy at 298.15 K (kcal/mol): -2129.1825901391
Atomization free energy at 298.15 K (kcal/mol): -1948.7229244101