Molecule SMILES: OC(CNC1CC1)C#N
Rotational constants A, B, C (GHz): 4.53169, 0.69204, 0.62677
Dipole moment mu (Debye): 5.7269
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1743.9712
Zero-point vibrational energy (Hartree): 0.158922
Internal energy at 0 K (Hartree): -419.183561
Internal energy at 298.15 K (Hartree): -419.174066
Enthalpy at 298.15 K (Hartree): -419.173122
Free energy at 298.15 K (Hartree): -419.219078
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1799.631806082
Atomization energy at 298.15 K (kcal/mol): -1810.5598753171
Atomization enthalpy at 298.15 K (kcal/mol): -1821.228783335
Atomization free energy at 298.15 K (kcal/mol): -1672.04793122