Molecule SMILES: CCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.91023, 1.60919, 1.1405
Dipole moment mu (Debye): 4.5178
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1068.2445
Zero-point vibrational energy (Hartree): 0.154637
Internal energy at 0 K (Hartree): -343.977787
Internal energy at 298.15 K (Hartree): -343.96948
Enthalpy at 298.15 K (Hartree): -343.968535
Free energy at 298.15 K (Hartree): -344.010783
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1711.030672827
Atomization energy at 298.15 K (kcal/mol): -1721.81567001
Atomization enthalpy at 298.15 K (kcal/mol): -1731.891582023
Atomization free energy at 298.15 K (kcal/mol): -1591.2479898531