Molecule SMILES: OCC#CC1CN=CO1
Rotational constants A, B, C (GHz): 4.27275, 0.71338, 0.68478
Dipole moment mu (Debye): 1.2963
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1638.9796
Zero-point vibrational energy (Hartree): 0.1243
Internal energy at 0 K (Hartree): -437.854624
Internal energy at 298.15 K (Hartree): -437.845709
Enthalpy at 298.15 K (Hartree): -437.844764
Free energy at 298.15 K (Hartree): -437.890675
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1605.8344365581
Atomization energy at 298.15 K (kcal/mol): -1614.4608027811
Atomization enthalpy at 298.15 K (kcal/mol): -1623.350095275
Atomization free energy at 298.15 K (kcal/mol): -1498.6941774071