Molecule SMILES: CCNC1(CC1C)C#N
Rotational constants A, B, C (GHz): 1.84919, 1.27468, 0.88068
Dipole moment mu (Debye): 4.9076
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1425.2347
Zero-point vibrational energy (Hartree): 0.181151
Internal energy at 0 K (Hartree): -383.266697
Internal energy at 298.15 K (Hartree): -383.256379
Enthalpy at 298.15 K (Hartree): -383.255435
Free energy at 298.15 K (Hartree): -383.302366
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -1988.1336271551
Atomization energy at 298.15 K (kcal/mol): -2000.32298948
Atomization enthalpy at 298.15 K (kcal/mol): -2012.177889508
Atomization free energy at 298.15 K (kcal/mol): -1847.530195561