Molecule SMILES: C1OC2C=CCCOC12
Rotational constants A, B, C (GHz): 2.95269, 1.61738, 1.1722
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1063.2757
Zero-point vibrational energy (Hartree): 0.161088
Internal energy at 0 K (Hartree): -423.000939
Internal energy at 298.15 K (Hartree): -422.993436
Enthalpy at 298.15 K (Hartree): -422.992492
Free energy at 298.15 K (Hartree): -423.032958
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1845.9099673231
Atomization energy at 298.15 K (kcal/mol): -1858.0886619951
Atomization enthalpy at 298.15 K (kcal/mol): -1868.757570013
Atomization free energy at 298.15 K (kcal/mol): -1716.4912561451