Molecule SMILES: CNC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.22243, 1.16859, 0.93744
Dipole moment mu (Debye): 4.1507
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1301.3887
Zero-point vibrational energy (Hartree): 0.133591
Internal energy at 0 K (Hartree): -417.961051
Internal energy at 298.15 K (Hartree): -417.9508
Enthalpy at 298.15 K (Hartree): -417.949856
Free energy at 298.15 K (Hartree): -417.996858
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -1660.347398406
Atomization energy at 298.15 K (kcal/mol): -1669.0239653491
Atomization enthalpy at 298.15 K (kcal/mol): -1678.506881357
Atomization free energy at 298.15 K (kcal/mol): -1546.316462926