Molecule SMILES: CC1=CNC(=O)CC1
Rotational constants A, B, C (GHz): 4.86867, 1.47278, 1.1728
Dipole moment mu (Debye): 3.2985
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1012.6748
Zero-point vibrational energy (Hartree): 0.14369
Internal energy at 0 K (Hartree): -363.924897
Internal energy at 298.15 K (Hartree): -363.917307
Enthalpy at 298.15 K (Hartree): -363.916362
Free energy at 298.15 K (Hartree): -363.956664
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1690.112660312
Atomization energy at 298.15 K (kcal/mol): -1700.459028704
Atomization enthalpy at 298.15 K (kcal/mol): -1709.941944712
Atomization free energy at 298.15 K (kcal/mol): -1576.29633291