Molecule SMILES: CC1(C)OC1(C)CCO
Rotational constants A, B, C (GHz): 2.85684, 0.96212, 0.81987
Dipole moment mu (Debye): 0.6557
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1508.0396
Zero-point vibrational energy (Hartree): 0.201662
Internal energy at 0 K (Hartree): -425.417325
Internal energy at 298.15 K (Hartree): -425.405966
Enthalpy at 298.15 K (Hartree): -425.405022
Free energy at 298.15 K (Hartree): -425.453872
Heat capacity at 298.15 K (cal/mol K): 40.977
Atomization energy at 0 K (kcal/mol): -2106.5106899691
Atomization energy at 298.15 K (kcal/mol): -2119.823920913
Atomization enthalpy at 298.15 K (kcal/mol): -2132.864812951
Atomization free energy at 298.15 K (kcal/mol): -1953.191415999