Molecule SMILES: C#CC12C3CC1CCN23
Rotational constants A, B, C (GHz): 3.05743, 1.47125, 1.39414
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1018.3235
Zero-point vibrational energy (Hartree): 0.149119
Internal energy at 0 K (Hartree): -364.74708
Internal energy at 298.15 K (Hartree): -364.739807
Enthalpy at 298.15 K (Hartree): -364.738863
Free energy at 298.15 K (Hartree): -364.778512
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1811.358694274
Atomization energy at 298.15 K (kcal/mol): -1822.7937907811
Atomization enthalpy at 298.15 K (kcal/mol): -1832.869702794
Atomization free energy at 298.15 K (kcal/mol): -1688.4610566241