Molecule SMILES: CC(NCCC#C)C#N
Rotational constants A, B, C (GHz): 4.87717, 0.59563, 0.54689
Dipole moment mu (Debye): 3.8194
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1949.2268
Zero-point vibrational energy (Hartree): 0.157106
Internal energy at 0 K (Hartree): -382.039735
Internal energy at 298.15 K (Hartree): -382.029267
Enthalpy at 298.15 K (Hartree): -382.028323
Free energy at 298.15 K (Hartree): -382.076276
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -1846.055549411
Atomization energy at 298.15 K (kcal/mol): -1856.3736798981
Atomization enthalpy at 298.15 K (kcal/mol): -1867.042587916
Atomization free energy at 298.15 K (kcal/mol): -1719.370267437