Molecule SMILES: COCC1CC2COC12
Rotational constants A, B, C (GHz): 3.79187, 0.92993, 0.86925
Dipole moment mu (Debye): 0.7569
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1428.4431
Zero-point vibrational energy (Hartree): 0.182368
Internal energy at 0 K (Hartree): -424.175507
Internal energy at 298.15 K (Hartree): -424.166538
Enthalpy at 298.15 K (Hartree): -424.165594
Free energy at 298.15 K (Hartree): -424.210161
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1955.1103385211
Atomization energy at 298.15 K (kcal/mol): -1968.146210487
Atomization enthalpy at 298.15 K (kcal/mol): -1980.001110515
Atomization free energy at 298.15 K (kcal/mol): -1813.9741517861