Molecule SMILES: C#CC1CC2C=CCN12
Rotational constants A, B, C (GHz): 2.61764, 1.67867, 1.36045
Dipole moment mu (Debye): 1.0554
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1006.6715
Zero-point vibrational energy (Hartree): 0.148631
Internal energy at 0 K (Hartree): -364.757385
Internal energy at 298.15 K (Hartree): -364.749745
Enthalpy at 298.15 K (Hartree): -364.748801
Free energy at 298.15 K (Hartree): -364.789605
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1817.8251745191
Atomization energy at 298.15 K (kcal/mol): -1829.0299752231
Atomization enthalpy at 298.15 K (kcal/mol): -1839.105887236
Atomization free energy at 298.15 K (kcal/mol): -1695.4220139611