Molecule SMILES: COCCC1CCOC1
Rotational constants A, B, C (GHz): 5.16173, 0.6276, 0.58071
Dipole moment mu (Debye): 1.2434
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1948.6848
Zero-point vibrational energy (Hartree): 0.205732
Internal energy at 0 K (Hartree): -425.420364
Internal energy at 298.15 K (Hartree): -425.410189
Enthalpy at 298.15 K (Hartree): -425.409245
Free energy at 298.15 K (Hartree): -425.457254
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -2108.4176898201
Atomization energy at 298.15 K (kcal/mol): -2122.47389142
Atomization enthalpy at 298.15 K (kcal/mol): -2135.514783458
Atomization free energy at 298.15 K (kcal/mol): -1955.313651437