Molecule SMILES: CC1(N)CNC1C#N
Rotational constants A, B, C (GHz): 3.0014, 1.74634, 1.4534
Dipole moment mu (Debye): 5.4837
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 925.8132
Zero-point vibrational energy (Hartree): 0.142713
Internal energy at 0 K (Hartree): -360.028268
Internal energy at 298.15 K (Hartree): -360.020034
Enthalpy at 298.15 K (Hartree): -360.01909
Free energy at 298.15 K (Hartree): -360.060499
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1594.103783312
Atomization energy at 298.15 K (kcal/mol): -1604.045408399
Atomization enthalpy at 298.15 K (kcal/mol): -1613.528951916
Atomization free energy at 298.15 K (kcal/mol): -1480.21842992