Molecule SMILES: CCC1C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.47568, 1.08538, 0.96727
Dipole moment mu (Debye): 4.9492
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1341.2496
Zero-point vibrational energy (Hartree): 0.170686
Internal energy at 0 K (Hartree): -399.318291
Internal energy at 298.15 K (Hartree): -399.307962
Enthalpy at 298.15 K (Hartree): -399.307017
Free energy at 298.15 K (Hartree): -399.353623
Heat capacity at 298.15 K (cal/mol K): 37.529
Atomization energy at 0 K (kcal/mol): -1871.905155157
Atomization energy at 298.15 K (kcal/mol): -1883.19843463
Atomization enthalpy at 298.15 K (kcal/mol): -1894.459711144
Atomization free energy at 298.15 K (kcal/mol): -1737.4676269971