Molecule SMILES: COC1CC2OC12CO
Rotational constants A, B, C (GHz): 2.26674, 1.40771, 1.0062
Dipole moment mu (Debye): 2.6873
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1232.4947
Zero-point vibrational energy (Hartree): 0.156977
Internal energy at 0 K (Hartree): -460.102376
Internal energy at 298.15 K (Hartree): -460.092976
Enthalpy at 298.15 K (Hartree): -460.092031
Free energy at 298.15 K (Hartree): -460.137327
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1772.8867449931
Atomization energy at 298.15 K (kcal/mol): -1783.8744275831
Atomization enthalpy at 298.15 K (kcal/mol): -1794.5427080921
Atomization free energy at 298.15 K (kcal/mol): -1645.0518665311