Molecule SMILES: CCC(N)(C#N)C#CC
Rotational constants A, B, C (GHz): 2.37982, 0.96243, 0.84715
Dipole moment mu (Debye): 4.704
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1502.6464
Zero-point vibrational energy (Hartree): 0.156487
Internal energy at 0 K (Hartree): -382.051901
Internal energy at 298.15 K (Hartree): -382.0408
Enthalpy at 298.15 K (Hartree): -382.039856
Free energy at 298.15 K (Hartree): -382.089239
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -1853.689823905
Atomization energy at 298.15 K (kcal/mol): -1863.610741195
Atomization enthalpy at 298.15 K (kcal/mol): -1874.279649213
Atomization free energy at 298.15 K (kcal/mol): -1727.5046666041