Molecule SMILES: COCC1OCC1CO
Rotational constants A, B, C (GHz): 2.17696, 1.08439, 0.77968
Dipole moment mu (Debye): 1.6794
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1497.7684
Zero-point vibrational energy (Hartree): 0.181068
Internal energy at 0 K (Hartree): -461.317996
Internal energy at 298.15 K (Hartree): -461.307742
Enthalpy at 298.15 K (Hartree): -461.306798
Free energy at 298.15 K (Hartree): -461.354712
Heat capacity at 298.15 K (cal/mol K): 35.581
Atomization energy at 0 K (kcal/mol): -1907.8476156591
Atomization energy at 298.15 K (kcal/mol): -1920.076511051
Atomization enthalpy at 298.15 K (kcal/mol): -1931.931411079
Atomization free energy at 298.15 K (kcal/mol): -1767.74932881