Molecule SMILES: CC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 3.83607, 1.30127, 1.17774
Dipole moment mu (Debye): 2.8321
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1033.5127
Zero-point vibrational energy (Hartree): 0.11614
Internal energy at 0 K (Hartree): -362.634845
Internal energy at 298.15 K (Hartree): -362.625868
Enthalpy at 298.15 K (Hartree): -362.624923
Free energy at 298.15 K (Hartree): -362.668316
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1508.445039758
Atomization energy at 298.15 K (kcal/mol): -1516.1439476791
Atomization enthalpy at 298.15 K (kcal/mol): -1524.440871677
Atomization free energy at 298.15 K (kcal/mol): -1409.0689494641