Molecule SMILES: CCCC#CCCCO
Rotational constants A, B, C (GHz): 6.22198, 0.38175, 0.3736
Dipole moment mu (Debye): 1.2755
Isotropic polarizability alpha (Bohr^3): 93.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 2970.6533
Zero-point vibrational energy (Hartree): 0.203257
Internal energy at 0 K (Hartree): -388.270203
Internal energy at 298.15 K (Hartree): -388.258404
Enthalpy at 298.15 K (Hartree): -388.25746
Free energy at 298.15 K (Hartree): -388.310365
Heat capacity at 298.15 K (cal/mol K): 40.195
Atomization energy at 0 K (kcal/mol): -2150.866163634
Atomization energy at 298.15 K (kcal/mol): -2163.9039181271
Atomization enthalpy at 298.15 K (kcal/mol): -2176.944810165
Atomization free energy at 298.15 K (kcal/mol): -2000.0713583711