Molecule SMILES: CCOC1(CC1)CCO
Rotational constants A, B, C (GHz): 1.88976, 1.07841, 0.77432
Dipole moment mu (Debye): 0.5466
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1576.6789
Zero-point vibrational energy (Hartree): 0.203131
Internal energy at 0 K (Hartree): -425.402294
Internal energy at 298.15 K (Hartree): -425.391457
Enthalpy at 298.15 K (Hartree): -425.390512
Free energy at 298.15 K (Hartree): -425.439011
Heat capacity at 298.15 K (cal/mol K): 39.116
Atomization energy at 0 K (kcal/mol): -2097.0786021901
Atomization energy at 298.15 K (kcal/mol): -2110.7193928321
Atomization enthalpy at 298.15 K (kcal/mol): -2123.759657361
Atomization free energy at 298.15 K (kcal/mol): -1943.86600475