Molecule SMILES: CN1CC2(C1)NC2C#C
Rotational constants A, B, C (GHz): 3.71889, 0.9974, 0.87864
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1366.5166
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -381.976401
Internal energy at 298.15 K (Hartree): -381.967417
Enthalpy at 298.15 K (Hartree): -381.966473
Free energy at 298.15 K (Hartree): -382.010111
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1806.312894405
Atomization energy at 298.15 K (kcal/mol): -1817.5622482481
Atomization enthalpy at 298.15 K (kcal/mol): -1828.231156266
Atomization free energy at 298.15 K (kcal/mol): -1677.851134452