Molecule SMILES: O=CCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.9534, 1.35886, 0.96434
Dipole moment mu (Debye): 3.1243
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1116.7293
Zero-point vibrational energy (Hartree): 0.092399
Internal energy at 0 K (Hartree): -361.439367
Internal energy at 298.15 K (Hartree): -361.430836
Enthalpy at 298.15 K (Hartree): -361.429892
Free energy at 298.15 K (Hartree): -361.473459
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1386.1234553701
Atomization energy at 298.15 K (kcal/mol): -1392.325126817
Atomization enthalpy at 298.15 K (kcal/mol): -1399.436686314
Atomization free energy at 298.15 K (kcal/mol): -1300.508009937