Molecule SMILES: C1CN(C1)CCC#N
Rotational constants A, B, C (GHz): 7.85745, 0.86219, 0.81702
Dipole moment mu (Debye): 4.3861
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1372.6394
Zero-point vibrational energy (Hartree): 0.154568
Internal energy at 0 K (Hartree): -343.975082
Internal energy at 298.15 K (Hartree): -343.966873
Enthalpy at 298.15 K (Hartree): -343.965928
Free energy at 298.15 K (Hartree): -344.008522
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1709.333260982
Atomization energy at 298.15 K (kcal/mol): -1720.179754047
Atomization enthalpy at 298.15 K (kcal/mol): -1730.25566606
Atomization free energy at 298.15 K (kcal/mol): -1589.829192004