Molecule SMILES: O=C1COC11CCC=C1
Rotational constants A, B, C (GHz): 3.01407, 1.36943, 1.24603
Dipole moment mu (Debye): 1.2647
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1069.2692
Zero-point vibrational energy (Hartree): 0.135812
Internal energy at 0 K (Hartree): -421.836451
Internal energy at 298.15 K (Hartree): -421.828607
Enthalpy at 298.15 K (Hartree): -421.827663
Free energy at 298.15 K (Hartree): -421.869557
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1743.0348868451
Atomization energy at 298.15 K (kcal/mol): -1753.22249546
Atomization enthalpy at 298.15 K (kcal/mol): -1762.705411468
Atomization free energy at 298.15 K (kcal/mol): -1627.669239722