Molecule SMILES: CC(C#N)N(C)CC#C
Rotational constants A, B, C (GHz): 3.27126, 0.88477, 0.80713
Dipole moment mu (Debye): 4.0013
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1463.1358
Zero-point vibrational energy (Hartree): 0.156308
Internal energy at 0 K (Hartree): -382.028568
Internal energy at 298.15 K (Hartree): -382.018185
Enthalpy at 298.15 K (Hartree): -382.017241
Free energy at 298.15 K (Hartree): -382.064071
Heat capacity at 298.15 K (cal/mol K): 37.181
Atomization energy at 0 K (kcal/mol): -1839.048156408
Atomization energy at 298.15 K (kcal/mol): -1849.41962516
Atomization enthalpy at 298.15 K (kcal/mol): -1860.088533178
Atomization free energy at 298.15 K (kcal/mol): -1711.7115200921