Molecule SMILES: CCN(C)CC#CC#N
Rotational constants A, B, C (GHz): 5.57752, 0.55955, 0.54152
Dipole moment mu (Debye): 5.4356
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 2028.6631
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -382.043563
Internal energy at 298.15 K (Hartree): -382.033288
Enthalpy at 298.15 K (Hartree): -382.032344
Free energy at 298.15 K (Hartree): -382.079714
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1848.457653863
Atomization energy at 298.15 K (kcal/mol): -1858.8968935871
Atomization enthalpy at 298.15 K (kcal/mol): -1869.565801605
Atomization free energy at 298.15 K (kcal/mol): -1721.5276433791