Molecule SMILES: CCC1=CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.17249, 0.96571, 0.84373
Dipole moment mu (Debye): 3.5139
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1390.924
Zero-point vibrational energy (Hartree): 0.161006
Internal energy at 0 K (Hartree): -419.271295
Internal energy at 298.15 K (Hartree): -419.262161
Enthalpy at 298.15 K (Hartree): -419.261216
Free energy at 298.15 K (Hartree): -419.30607
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1854.685680688
Atomization energy at 298.15 K (kcal/mol): -1865.840280672
Atomization enthalpy at 298.15 K (kcal/mol): -1876.508561181
Atomization free energy at 298.15 K (kcal/mol): -1726.636194148