Molecule SMILES: CC1=CNC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.40327, 1.84383, 1.13518
Dipole moment mu (Debye): 4.6162
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1060.7742
Zero-point vibrational energy (Hartree): 0.136637
Internal energy at 0 K (Hartree): -418.028456
Internal energy at 298.15 K (Hartree): -418.020138
Enthalpy at 298.15 K (Hartree): -418.019193
Free energy at 298.15 K (Hartree): -418.061207
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1702.644642551
Atomization energy at 298.15 K (kcal/mol): -1712.534184391
Atomization enthalpy at 298.15 K (kcal/mol): -1722.01647289
Atomization free energy at 298.15 K (kcal/mol): -1586.696039567