Molecule SMILES: NC(CC#N)C(O)C#C
Rotational constants A, B, C (GHz): 3.70302, 0.84621, 0.77832
Dipole moment mu (Debye): 6.2868
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1447.817
Zero-point vibrational energy (Hartree): 0.133912
Internal energy at 0 K (Hartree): -417.973753
Internal energy at 298.15 K (Hartree): -417.963631
Enthalpy at 298.15 K (Hartree): -417.962687
Free energy at 298.15 K (Hartree): -418.009058
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1668.318017724
Atomization energy at 298.15 K (kcal/mol): -1677.0755333281
Atomization enthalpy at 298.15 K (kcal/mol): -1686.558449336
Atomization free energy at 298.15 K (kcal/mol): -1553.972072726