Molecule SMILES: OC(CCC#N)C#C
Rotational constants A, B, C (GHz): 5.14605, 0.90149, 0.80057
Dipole moment mu (Debye): 3.8506
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1337.9203
Zero-point vibrational energy (Hartree): 0.116676
Internal energy at 0 K (Hartree): -362.639315
Internal energy at 298.15 K (Hartree): -362.630431
Enthalpy at 298.15 K (Hartree): -362.629487
Free energy at 298.15 K (Hartree): -362.673288
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1511.2500049881
Atomization energy at 298.15 K (kcal/mol): -1519.0072712461
Atomization enthalpy at 298.15 K (kcal/mol): -1527.304822753
Atomization free energy at 298.15 K (kcal/mol): -1412.188924212