Molecule SMILES: CCNC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.994, 1.43281, 1.10306
Dipole moment mu (Debye): 4.6583
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1128.6584
Zero-point vibrational energy (Hartree): 0.153206
Internal energy at 0 K (Hartree): -343.975549
Internal energy at 298.15 K (Hartree): -343.966781
Enthalpy at 298.15 K (Hartree): -343.965837
Free energy at 298.15 K (Hartree): -344.009155
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1709.626307685
Atomization energy at 298.15 K (kcal/mol): -1720.1220232191
Atomization enthalpy at 298.15 K (kcal/mol): -1730.198562741
Atomization free energy at 298.15 K (kcal/mol): -1590.226405201