Molecule SMILES: C#CC12NC1CC1CC21
Rotational constants A, B, C (GHz): 3.26055, 1.41869, 1.23102
Dipole moment mu (Debye): 1.1927
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1063.1123
Zero-point vibrational energy (Hartree): 0.148911
Internal energy at 0 K (Hartree): -364.749015
Internal energy at 298.15 K (Hartree): -364.741554
Enthalpy at 298.15 K (Hartree): -364.74061
Free energy at 298.15 K (Hartree): -364.780541
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1812.572924189
Atomization energy at 298.15 K (kcal/mol): -1823.8900490041
Atomization enthalpy at 298.15 K (kcal/mol): -1833.965961017
Atomization free energy at 298.15 K (kcal/mol): -1689.7342723851