Molecule SMILES: OC(CCC#C)C#N
Rotational constants A, B, C (GHz): 5.09027, 0.90255, 0.79988
Dipole moment mu (Debye): 2.7374
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1343.0857
Zero-point vibrational energy (Hartree): 0.116552
Internal energy at 0 K (Hartree): -362.636303
Internal energy at 298.15 K (Hartree): -362.627401
Enthalpy at 298.15 K (Hartree): -362.626457
Free energy at 298.15 K (Hartree): -362.670297
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1509.3599478801
Atomization energy at 298.15 K (kcal/mol): -1517.1059189761
Atomization enthalpy at 298.15 K (kcal/mol): -1525.403470483
Atomization free energy at 298.15 K (kcal/mol): -1410.3120447931