Molecule SMILES: CC(C)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.97598, 1.34793, 1.16793
Dipole moment mu (Debye): 2.2745
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1170.0843
Zero-point vibrational energy (Hartree): 0.197571
Internal energy at 0 K (Hartree): -387.349822
Internal energy at 298.15 K (Hartree): -387.339471
Enthalpy at 298.15 K (Hartree): -387.338527
Free energy at 298.15 K (Hartree): -387.384699
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -1968.0000008901
Atomization energy at 298.15 K (kcal/mol): -1981.0565806531
Atomization enthalpy at 298.15 K (kcal/mol): -1993.505104195
Atomization free energy at 298.15 K (kcal/mol): -1822.7599052951