Molecule SMILES: COCC1OC1COC
Rotational constants A, B, C (GHz): 4.11044, 0.62207, 0.57147
Dipole moment mu (Debye): 3.3514
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1990.4837
Zero-point vibrational energy (Hartree): 0.179023
Internal energy at 0 K (Hartree): -461.308655
Internal energy at 298.15 K (Hartree): -461.297928
Enthalpy at 298.15 K (Hartree): -461.296984
Free energy at 298.15 K (Hartree): -461.346006
Heat capacity at 298.15 K (cal/mol K): 36.361
Atomization energy at 0 K (kcal/mol): -1901.9860540901
Atomization energy at 298.15 K (kcal/mol): -1913.918137725
Atomization enthalpy at 298.15 K (kcal/mol): -1925.773037753
Atomization free energy at 298.15 K (kcal/mol): -1762.286235456