Molecule SMILES: CCC1(CCOC)CO1
Rotational constants A, B, C (GHz): 3.34728, 0.73923, 0.66999
Dipole moment mu (Debye): 1.3052
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1792.0856
Zero-point vibrational energy (Hartree): 0.203131
Internal energy at 0 K (Hartree): -425.399474
Internal energy at 298.15 K (Hartree): -425.388618
Enthalpy at 298.15 K (Hartree): -425.387674
Free energy at 298.15 K (Hartree): -425.4367
Heat capacity at 298.15 K (cal/mol K): 38.317
Atomization energy at 0 K (kcal/mol): -2095.3090268101
Atomization energy at 298.15 K (kcal/mol): -2108.9378947811
Atomization enthalpy at 298.15 K (kcal/mol): -2121.978786819
Atomization free energy at 298.15 K (kcal/mol): -1942.415831451