Molecule SMILES: CCC(C)(CO)OC
Rotational constants A, B, C (GHz): 2.39831, 1.68065, 1.30618
Dipole moment mu (Debye): 0.4198
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1083.0466
Zero-point vibrational energy (Hartree): 0.196947
Internal energy at 0 K (Hartree): -387.331604
Internal energy at 298.15 K (Hartree): -387.320978
Enthalpy at 298.15 K (Hartree): -387.320034
Free energy at 298.15 K (Hartree): -387.366736
Heat capacity at 298.15 K (cal/mol K): 38.127
Atomization energy at 0 K (kcal/mol): -1956.5680419281
Atomization energy at 298.15 K (kcal/mol): -1969.4520567161
Atomization enthalpy at 298.15 K (kcal/mol): -1981.9005802581
Atomization free energy at 298.15 K (kcal/mol): -1811.4879611281