Molecule SMILES: CC(C)CC(O)C(C)O
Rotational constants A, B, C (GHz): 3.01506, 0.79544, 0.73256
Dipole moment mu (Debye): 2.25
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1723.1419
Zero-point vibrational energy (Hartree): 0.225988
Internal energy at 0 K (Hartree): -426.639045
Internal energy at 298.15 K (Hartree): -426.627393
Enthalpy at 298.15 K (Hartree): -426.626449
Free energy at 298.15 K (Hartree): -426.675977
Heat capacity at 298.15 K (cal/mol K): 43.001
Atomization energy at 0 K (kcal/mol): -2245.2993655351
Atomization energy at 298.15 K (kcal/mol): -2260.2058418301
Atomization enthalpy at 298.15 K (kcal/mol): -2274.432725878
Atomization free energy at 298.15 K (kcal/mol): -2078.850720758