Molecule SMILES: NC(=O)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.8436, 1.58983, 1.30741
Dipole moment mu (Debye): 5.8196
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1045.3066
Zero-point vibrational energy (Hartree): 0.085828
Internal energy at 0 K (Hartree): -452.733261
Internal energy at 298.15 K (Hartree): -452.723743
Enthalpy at 298.15 K (Hartree): -452.722799
Free energy at 298.15 K (Hartree): -452.767807
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1381.4165103611
Atomization energy at 298.15 K (kcal/mol): -1386.998202916
Atomization enthalpy at 298.15 K (kcal/mol): -1394.109134904
Atomization free energy at 298.15 K (kcal/mol): -1293.080185904