Molecule SMILES: CCC1NC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.13806, 1.42988, 0.91238
Dipole moment mu (Debye): 5.8809
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1288.2173
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -419.268146
Internal energy at 298.15 K (Hartree): -419.25891
Enthalpy at 298.15 K (Hartree): -419.257966
Free energy at 298.15 K (Hartree): -419.302132
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -1852.709654847
Atomization energy at 298.15 K (kcal/mol): -1863.8002489131
Atomization enthalpy at 298.15 K (kcal/mol): -1874.469156931
Atomization free energy at 298.15 K (kcal/mol): -1724.165063706