Molecule SMILES: C#CCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.22106, 1.3449, 0.87715
Dipole moment mu (Debye): 3.9016
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1279.4377
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -380.810837
Internal energy at 298.15 K (Hartree): -380.801599
Enthalpy at 298.15 K (Hartree): -380.800655
Free energy at 298.15 K (Hartree): -380.845377
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1702.762614243
Atomization energy at 298.15 K (kcal/mol): -1712.0754753121
Atomization enthalpy at 298.15 K (kcal/mol): -1721.55839132
Atomization free energy at 298.15 K (kcal/mol): -1588.1926485321