Molecule SMILES: C#CC12CC1CC1CN21
Rotational constants A, B, C (GHz): 3.15107, 1.45975, 1.2645
Dipole moment mu (Debye): 2.0941
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1049.9781
Zero-point vibrational energy (Hartree): 0.148153
Internal energy at 0 K (Hartree): -364.736239
Internal energy at 298.15 K (Hartree): -364.728708
Enthalpy at 298.15 K (Hartree): -364.727764
Free energy at 298.15 K (Hartree): -364.767833
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1804.5558692051
Atomization energy at 298.15 K (kcal/mol): -1815.8290683901
Atomization enthalpy at 298.15 K (kcal/mol): -1825.904980403
Atomization free energy at 298.15 K (kcal/mol): -1681.7598880131