Molecule SMILES: CC1(C#N)C(N)C1CO
Rotational constants A, B, C (GHz): 2.70947, 1.05316, 0.98619
Dipole moment mu (Debye): 3.5765
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1292.0036
Zero-point vibrational energy (Hartree): 0.158785
Internal energy at 0 K (Hartree): -419.197898
Internal energy at 298.15 K (Hartree): -419.187947
Enthalpy at 298.15 K (Hartree): -419.187003
Free energy at 298.15 K (Hartree): -419.232437
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -1808.628402615
Atomization energy at 298.15 K (kcal/mol): -1819.270327746
Atomization enthalpy at 298.15 K (kcal/mol): -1829.939235764
Atomization free energy at 298.15 K (kcal/mol): -1680.430823951