Molecule SMILES: CC#CCNC(C)C#N
Rotational constants A, B, C (GHz): 4.13833, 0.688, 0.61169
Dipole moment mu (Debye): 5.0803
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1797.1398
Zero-point vibrational energy (Hartree): 0.157115
Internal energy at 0 K (Hartree): -382.048242
Internal energy at 298.15 K (Hartree): -382.037345
Enthalpy at 298.15 K (Hartree): -382.036401
Free energy at 298.15 K (Hartree): -382.086776
Heat capacity at 298.15 K (cal/mol K): 37.032
Atomization energy at 0 K (kcal/mol): -1851.3937684741
Atomization energy at 298.15 K (kcal/mol): -1861.4426976001
Atomization enthalpy at 298.15 K (kcal/mol): -1872.111605618
Atomization free energy at 298.15 K (kcal/mol): -1725.959111937