Molecule SMILES: CNC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.43385, 1.34435, 1.30518
Dipole moment mu (Debye): 5.4577
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1032.4872
Zero-point vibrational energy (Hartree): 0.14257
Internal energy at 0 K (Hartree): -360.022831
Internal energy at 298.15 K (Hartree): -360.014251
Enthalpy at 298.15 K (Hartree): -360.013307
Free energy at 298.15 K (Hartree): -360.055743
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1590.692016879
Atomization energy at 298.15 K (kcal/mol): -1600.416523852
Atomization enthalpy at 298.15 K (kcal/mol): -1609.900067369
Atomization free energy at 298.15 K (kcal/mol): -1477.233997116