Molecule SMILES: CC1N=C(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.54144, 1.16408, 0.91831
Dipole moment mu (Debye): 2.6984
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1222.9325
Zero-point vibrational energy (Hartree): 0.111965
Internal energy at 0 K (Hartree): -416.82866
Internal energy at 298.15 K (Hartree): -416.820268
Enthalpy at 298.15 K (Hartree): -416.819324
Free energy at 298.15 K (Hartree): -416.861763
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1577.613474301
Atomization energy at 298.15 K (kcal/mol): -1585.679474987
Atomization enthalpy at 298.15 K (kcal/mol): -1593.976398985
Atomization free energy at 298.15 K (kcal/mol): -1475.256716257