Molecule SMILES: CNC(C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.15775, 1.38839, 0.97263
Dipole moment mu (Debye): 4.6037
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1265.4132
Zero-point vibrational energy (Hartree): 0.157564
Internal energy at 0 K (Hartree): -419.181693
Internal energy at 298.15 K (Hartree): -419.171865
Enthalpy at 298.15 K (Hartree): -419.170921
Free energy at 298.15 K (Hartree): -419.216643
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -1798.45961927
Atomization energy at 298.15 K (kcal/mol): -1809.1787280081
Atomization enthalpy at 298.15 K (kcal/mol): -1819.847636026
Atomization free energy at 298.15 K (kcal/mol): -1670.519946805