Molecule SMILES: OC1CC2OCCC=C12
Rotational constants A, B, C (GHz): 3.02827, 1.40292, 1.08931
Dipole moment mu (Debye): 1.3939
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1130.6806
Zero-point vibrational energy (Hartree): 0.160689
Internal energy at 0 K (Hartree): -423.00813
Internal energy at 298.15 K (Hartree): -423.000298
Enthalpy at 298.15 K (Hartree): -422.999353
Free energy at 298.15 K (Hartree): -423.040343
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1850.4223845421
Atomization energy at 298.15 K (kcal/mol): -1862.394628753
Atomization enthalpy at 298.15 K (kcal/mol): -1873.062909262
Atomization free energy at 298.15 K (kcal/mol): -1721.1254101101