Molecule SMILES: CC(CC#N)NCC#C
Rotational constants A, B, C (GHz): 2.15483, 1.0375, 0.82824
Dipole moment mu (Debye): 3.5254
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1442.9805
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -382.043219
Internal energy at 298.15 K (Hartree): -382.032991
Enthalpy at 298.15 K (Hartree): -382.032047
Free energy at 298.15 K (Hartree): -382.079445
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1848.241790767
Atomization energy at 298.15 K (kcal/mol): -1858.710523414
Atomization enthalpy at 298.15 K (kcal/mol): -1869.379431432
Atomization free energy at 298.15 K (kcal/mol): -1721.3588434581