Molecule SMILES: CC(C#C)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.03526, 1.52243, 1.30934
Dipole moment mu (Debye): 2.5148
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1092.6506
Zero-point vibrational energy (Hartree): 0.133157
Internal energy at 0 K (Hartree): -380.808131
Internal energy at 298.15 K (Hartree): -380.798728
Enthalpy at 298.15 K (Hartree): -380.797784
Free energy at 298.15 K (Hartree): -380.842075
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -1701.064574889
Atomization energy at 298.15 K (kcal/mol): -1710.273896973
Atomization enthalpy at 298.15 K (kcal/mol): -1719.756812981
Atomization free energy at 298.15 K (kcal/mol): -1586.1206138141