Molecule SMILES: COC(C#N)C1NC1C
Rotational constants A, B, C (GHz): 2.28292, 1.24219, 1.07759
Dipole moment mu (Debye): 4.2587
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1247.4879
Zero-point vibrational energy (Hartree): 0.157633
Internal energy at 0 K (Hartree): -419.176411
Internal energy at 298.15 K (Hartree): -419.166408
Enthalpy at 298.15 K (Hartree): -419.165464
Free energy at 298.15 K (Hartree): -419.212157
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1795.145116732
Atomization energy at 298.15 K (kcal/mol): -1805.754411395
Atomization enthalpy at 298.15 K (kcal/mol): -1816.423319413
Atomization free energy at 298.15 K (kcal/mol): -1667.704941431