Molecule SMILES: CC(C)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.84587, 1.35332, 1.22077
Dipole moment mu (Debye): 1.6223
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1082.8988
Zero-point vibrational energy (Hartree): 0.175478
Internal energy at 0 K (Hartree): -386.122739
Internal energy at 298.15 K (Hartree): -386.113683
Enthalpy at 298.15 K (Hartree): -386.112739
Free energy at 298.15 K (Hartree): -386.156126
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1825.8459945571
Atomization energy at 298.15 K (kcal/mol): -1837.938092987
Atomization enthalpy at 298.15 K (kcal/mol): -1849.200624519
Atomization free energy at 298.15 K (kcal/mol): -1693.041872324