Molecule SMILES: C(C#CCO)C#N
Rotational constants A, B, C (GHz): 9.86431, 0.93469, 0.89945
Dipole moment mu (Debye): 4.0288
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1201.1335
Zero-point vibrational energy (Hartree): 0.088504
Internal energy at 0 K (Hartree): -323.345473
Internal energy at 298.15 K (Hartree): -323.337497
Enthalpy at 298.15 K (Hartree): -323.336553
Free energy at 298.15 K (Hartree): -323.37934
Heat capacity at 298.15 K (cal/mol K): 25.811
Atomization energy at 0 K (kcal/mol): -1231.0521762721
Atomization energy at 298.15 K (kcal/mol): -1236.712934961
Atomization enthalpy at 298.15 K (kcal/mol): -1243.232125962
Atomization free energy at 298.15 K (kcal/mol): -1154.422659719