Molecule SMILES: CC#CCOC(=O)C#N
Rotational constants A, B, C (GHz): 4.4541, 0.63465, 0.55938
Dipole moment mu (Debye): 4.9524
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1872.246
Zero-point vibrational energy (Hartree): 0.097917
Internal energy at 0 K (Hartree): -436.687273
Internal energy at 298.15 K (Hartree): -436.677416
Enthalpy at 298.15 K (Hartree): -436.676472
Free energy at 298.15 K (Hartree): -436.724848
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1501.1627978131
Atomization energy at 298.15 K (kcal/mol): -1507.42094507
Atomization enthalpy at 298.15 K (kcal/mol): -1515.124873063
Atomization free energy at 298.15 K (kcal/mol): -1408.34982415