Molecule SMILES: NC(=O)NC1CCC=C1
Rotational constants A, B, C (GHz): 4.37374, 0.83401, 0.81622
Dipole moment mu (Debye): 3.5261
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1471.5624
Zero-point vibrational energy (Hartree): 0.161073
Internal energy at 0 K (Hartree): -419.262491
Internal energy at 298.15 K (Hartree): -419.25358
Enthalpy at 298.15 K (Hartree): -419.252635
Free energy at 298.15 K (Hartree): -419.297273
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1849.161091452
Atomization energy at 298.15 K (kcal/mol): -1860.455625943
Atomization enthalpy at 298.15 K (kcal/mol): -1871.123906452
Atomization free energy at 298.15 K (kcal/mol): -1721.115997475