Molecule SMILES: CN=C(CO)NCC#C
Rotational constants A, B, C (GHz): 2.5108, 0.90724, 0.67683
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1634.5522
Zero-point vibrational energy (Hartree): 0.156225
Internal energy at 0 K (Hartree): -419.161517
Internal energy at 298.15 K (Hartree): -419.15066
Enthalpy at 298.15 K (Hartree): -419.149716
Free energy at 298.15 K (Hartree): -419.198603
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -1785.798997686
Atomization energy at 298.15 K (kcal/mol): -1795.872399663
Atomization enthalpy at 298.15 K (kcal/mol): -1806.541307681
Atomization free energy at 298.15 K (kcal/mol): -1659.199684445