Molecule SMILES: NC(=O)C(O)C#CC#N
Rotational constants A, B, C (GHz): 3.50533, 0.78645, 0.6773
Dipole moment mu (Debye): 4.4988
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1538.3081
Zero-point vibrational energy (Hartree): 0.088033
Internal energy at 0 K (Hartree): -452.756442
Internal energy at 298.15 K (Hartree): -452.747394
Enthalpy at 298.15 K (Hartree): -452.746449
Free energy at 298.15 K (Hartree): -452.791298
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1395.96279649
Atomization energy at 298.15 K (kcal/mol): -1401.839418275
Atomization enthalpy at 298.15 K (kcal/mol): -1408.949722754
Atomization free energy at 298.15 K (kcal/mol): -1307.820999823