Molecule SMILES: C#CC(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 2.46772, 1.30107, 0.95168
Dipole moment mu (Debye): 1.6628
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1267.1371
Zero-point vibrational energy (Hartree): 0.158363
Internal energy at 0 K (Hartree): -381.963529
Internal energy at 298.15 K (Hartree): -381.954458
Enthalpy at 298.15 K (Hartree): -381.953514
Free energy at 298.15 K (Hartree): -381.997827
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1798.235598557
Atomization energy at 298.15 K (kcal/mol): -1809.430359117
Atomization enthalpy at 298.15 K (kcal/mol): -1820.099267135
Atomization free energy at 298.15 K (kcal/mol): -1670.142813896