Molecule SMILES: CN1CC(NC1=O)C#N
Rotational constants A, B, C (GHz): 2.86394, 1.27641, 1.07524
Dipole moment mu (Debye): 4.0707
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1141.1582
Zero-point vibrational energy (Hartree): 0.126086
Internal energy at 0 K (Hartree): -434.12523
Internal energy at 298.15 K (Hartree): -434.116792
Enthalpy at 298.15 K (Hartree): -434.115848
Free energy at 298.15 K (Hartree): -434.158708
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1614.767027173
Atomization energy at 298.15 K (kcal/mol): -1623.69208768
Atomization enthalpy at 298.15 K (kcal/mol): -1632.5820076831
Atomization free energy at 298.15 K (kcal/mol): -1505.651997199