Molecule SMILES: OC1CNC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.1047, 1.10823, 1.05974
Dipole moment mu (Debye): 4.3947
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1169.5482
Zero-point vibrational energy (Hartree): 0.111978
Internal energy at 0 K (Hartree): -453.924701
Internal energy at 298.15 K (Hartree): -453.916102
Enthalpy at 298.15 K (Hartree): -453.915157
Free energy at 298.15 K (Hartree): -453.959151
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1501.2042134071
Atomization energy at 298.15 K (kcal/mol): -1509.139692221
Atomization enthalpy at 298.15 K (kcal/mol): -1517.43598871
Atomization free energy at 298.15 K (kcal/mol): -1399.4366863141