Molecule SMILES: OCC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.27183, 1.49708, 0.98472
Dipole moment mu (Debye): 1.5521
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1213.9668
Zero-point vibrational energy (Hartree): 0.159078
Internal energy at 0 K (Hartree): -423.015033
Internal energy at 298.15 K (Hartree): -423.006266
Enthalpy at 298.15 K (Hartree): -423.005321
Free energy at 298.15 K (Hartree): -423.04954
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1854.7540791691
Atomization energy at 298.15 K (kcal/mol): -1866.139602465
Atomization enthalpy at 298.15 K (kcal/mol): -1876.807882974
Atomization free energy at 298.15 K (kcal/mol): -1726.8966103831