Molecule SMILES: COCC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.48984, 0.70829, 0.61603
Dipole moment mu (Debye): 0.3813
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1875.9241
Zero-point vibrational energy (Hartree): 0.225978
Internal energy at 0 K (Hartree): -426.61419
Internal energy at 298.15 K (Hartree): -426.602215
Enthalpy at 298.15 K (Hartree): -426.601271
Free energy at 298.15 K (Hartree): -426.652173
Heat capacity at 298.15 K (cal/mol K): 42.251
Atomization energy at 0 K (kcal/mol): -2229.7026293401
Atomization energy at 298.15 K (kcal/mol): -2244.4064202281
Atomization enthalpy at 298.15 K (kcal/mol): -2258.633304276
Atomization free energy at 298.15 K (kcal/mol): -2063.913496522