Molecule SMILES: C(C#CCO)NCC#N
Rotational constants A, B, C (GHz): 2.94945, 0.61194, 0.53283
Dipole moment mu (Debye): 4.7327
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1988.4491
Zero-point vibrational energy (Hartree): 0.134844
Internal energy at 0 K (Hartree): -417.963959
Internal energy at 298.15 K (Hartree): -417.953692
Enthalpy at 298.15 K (Hartree): -417.952747
Free energy at 298.15 K (Hartree): -418.001709
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1662.172194578
Atomization energy at 298.15 K (kcal/mol): -1670.8387213771
Atomization enthalpy at 298.15 K (kcal/mol): -1680.321009876
Atomization free energy at 298.15 K (kcal/mol): -1549.3605090851