Molecule SMILES: CCNC1(CC1N)C#N
Rotational constants A, B, C (GHz): 1.85555, 1.30476, 0.89219
Dipole moment mu (Debye): 5.1092
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1385.7815
Zero-point vibrational energy (Hartree): 0.170809
Internal energy at 0 K (Hartree): -399.314216
Internal energy at 298.15 K (Hartree): -399.30426
Enthalpy at 298.15 K (Hartree): -399.303316
Free energy at 298.15 K (Hartree): -399.349272
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1869.348055982
Atomization energy at 298.15 K (kcal/mol): -1880.8753963121
Atomization enthalpy at 298.15 K (kcal/mol): -1892.137300335
Atomization free energy at 298.15 K (kcal/mol): -1734.737335338