Molecule SMILES: CC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 4.87811, 1.49444, 1.19084
Dipole moment mu (Debye): 4.2592
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 999.3232
Zero-point vibrational energy (Hartree): 0.144147
Internal energy at 0 K (Hartree): -363.915627
Internal energy at 298.15 K (Hartree): -363.908196
Enthalpy at 298.15 K (Hartree): -363.907252
Free energy at 298.15 K (Hartree): -363.947203
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1684.295651882
Atomization energy at 298.15 K (kcal/mol): -1694.741794205
Atomization enthalpy at 298.15 K (kcal/mol): -1704.225337722
Atomization free energy at 298.15 K (kcal/mol): -1570.359470261