Molecule SMILES: C#CC1C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.12239, 1.57902, 1.50637
Dipole moment mu (Debye): 1.6199
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 958.3022
Zero-point vibrational energy (Hartree): 0.149039
Internal energy at 0 K (Hartree): -364.711487
Internal energy at 298.15 K (Hartree): -364.704415
Enthalpy at 298.15 K (Hartree): -364.703471
Free energy at 298.15 K (Hartree): -364.742713
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1789.023766437
Atomization energy at 298.15 K (kcal/mol): -1800.5849922531
Atomization enthalpy at 298.15 K (kcal/mol): -1810.660904266
Atomization free energy at 298.15 K (kcal/mol): -1665.9968619331