Molecule SMILES: OC(C#N)C1CC2NC12
Rotational constants A, B, C (GHz): 2.96118, 1.23429, 0.98602
Dipole moment mu (Debye): 4.3871
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1188.5223
Zero-point vibrational energy (Hartree): 0.136381
Internal energy at 0 K (Hartree): -417.96271
Internal energy at 298.15 K (Hartree): -417.954349
Enthalpy at 298.15 K (Hartree): -417.953404
Free energy at 298.15 K (Hartree): -417.99613
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1661.3884358371
Atomization energy at 298.15 K (kcal/mol): -1671.25099479
Atomization enthalpy at 298.15 K (kcal/mol): -1680.733283289
Atomization free energy at 298.15 K (kcal/mol): -1545.859636374