Molecule SMILES: CCC(N)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.64145, 1.13629, 0.97151
Dipole moment mu (Debye): 4.3315
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1298.792
Zero-point vibrational energy (Hartree): 0.156717
Internal energy at 0 K (Hartree): -382.048084
Internal energy at 298.15 K (Hartree): -382.037636
Enthalpy at 298.15 K (Hartree): -382.036692
Free energy at 298.15 K (Hartree): -382.083245
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -1851.2946220521
Atomization energy at 298.15 K (kcal/mol): -1861.6253027191
Atomization enthalpy at 298.15 K (kcal/mol): -1872.294210737
Atomization free energy at 298.15 K (kcal/mol): -1723.743377658