Molecule SMILES: COC1(C)OCCC1O
Rotational constants A, B, C (GHz): 2.01651, 1.6097, 1.32872
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1118.3816
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -461.371406
Internal energy at 298.15 K (Hartree): -461.361651
Enthalpy at 298.15 K (Hartree): -461.360707
Free energy at 298.15 K (Hartree): -461.405946
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1941.3628713491
Atomization energy at 298.15 K (kcal/mol): -1953.904893732
Atomization enthalpy at 298.15 K (kcal/mol): -1965.75979376
Atomization free energy at 298.15 K (kcal/mol): -1799.899124916