Molecule SMILES: C1OC2C=CCCC12
Rotational constants A, B, C (GHz): 3.76694, 2.06118, 1.49439
Dipole moment mu (Debye): 2.0214
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 864.8021
Zero-point vibrational energy (Hartree): 0.156753
Internal energy at 0 K (Hartree): -347.798955
Internal energy at 298.15 K (Hartree): -347.792339
Enthalpy at 298.15 K (Hartree): -347.791395
Free energy at 298.15 K (Hartree): -347.829749
Heat capacity at 298.15 K (cal/mol K): 26.119
Atomization energy at 0 K (kcal/mol): -1759.687093178
Atomization energy at 298.15 K (kcal/mol): -1771.533835589
Atomization enthalpy at 298.15 K (kcal/mol): -1781.610375111
Atomization free energy at 298.15 K (kcal/mol): -1638.882825552