Molecule SMILES: C#CC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.52228, 1.9904, 1.16578
Dipole moment mu (Debye): 4.3178
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 980.2603
Zero-point vibrational energy (Hartree): 0.105546
Internal energy at 0 K (Hartree): -341.513024
Internal energy at 298.15 K (Hartree): -341.5051
Enthalpy at 298.15 K (Hartree): -341.504156
Free energy at 298.15 K (Hartree): -341.545651
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1420.072947288
Atomization energy at 298.15 K (kcal/mol): -1427.5440694421
Atomization enthalpy at 298.15 K (kcal/mol): -1435.248624944
Atomization free energy at 298.15 K (kcal/mol): -1326.8006370371