Molecule SMILES: CC(N)(CC#N)C#C
Rotational constants A, B, C (GHz): 4.0326, 1.2702, 1.21395
Dipole moment mu (Debye): 4.6399
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1035.4829
Zero-point vibrational energy (Hartree): 0.128431
Internal energy at 0 K (Hartree): -342.761297
Internal energy at 298.15 K (Hartree): -342.752211
Enthalpy at 298.15 K (Hartree): -342.751266
Free energy at 298.15 K (Hartree): -342.794556
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1575.523869331
Atomization energy at 298.15 K (kcal/mol): -1584.042931515
Atomization enthalpy at 298.15 K (kcal/mol): -1592.932851518
Atomization free energy at 298.15 K (kcal/mol): -1469.277182996