Molecule SMILES: CC1CNC(=O)C=CN1
Rotational constants A, B, C (GHz): 2.63252, 1.43238, 1.11537
Dipole moment mu (Debye): 5.9143
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1138.1156
Zero-point vibrational energy (Hartree): 0.161858
Internal energy at 0 K (Hartree): -419.25346
Internal energy at 298.15 K (Hartree): -419.244796
Enthalpy at 298.15 K (Hartree): -419.243852
Free energy at 298.15 K (Hartree): -419.286847
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1843.4940576731
Atomization energy at 298.15 K (kcal/mol): -1854.9435868871
Atomization enthalpy at 298.15 K (kcal/mol): -1865.612494905
Atomization free energy at 298.15 K (kcal/mol): -1714.573588641