Molecule SMILES: C1OC2C=CCCCC12
Rotational constants A, B, C (GHz): 2.85925, 1.52303, 1.11822
Dipole moment mu (Debye): 1.9558
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1131.1578
Zero-point vibrational energy (Hartree): 0.185408
Internal energy at 0 K (Hartree): -387.081918
Internal energy at 298.15 K (Hartree): -387.074162
Enthalpy at 298.15 K (Hartree): -387.073217
Free energy at 298.15 K (Hartree): -387.114141
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -2033.058251483
Atomization energy at 298.15 K (kcal/mol): -2046.8559193751
Atomization enthalpy at 298.15 K (kcal/mol): -2058.710191894
Atomization free energy at 298.15 K (kcal/mol): -1890.6526140411