Molecule SMILES: C1CC=CNC(=O)C1
Rotational constants A, B, C (GHz): 3.45711, 1.89733, 1.29822
Dipole moment mu (Debye): 2.9856
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 929.2776
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -363.913821
Internal energy at 298.15 K (Hartree): -363.906696
Enthalpy at 298.15 K (Hartree): -363.905752
Free energy at 298.15 K (Hartree): -363.945287
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1683.162370628
Atomization energy at 298.15 K (kcal/mol): -1693.800530705
Atomization enthalpy at 298.15 K (kcal/mol): -1703.284074222
Atomization free energy at 298.15 K (kcal/mol): -1569.1571630171