Molecule SMILES: CC1N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.27864, 1.84952, 1.45541
Dipole moment mu (Debye): 1.2857
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 912.6345
Zero-point vibrational energy (Hartree): 0.142044
Internal energy at 0 K (Hartree): -326.614498
Internal energy at 298.15 K (Hartree): -326.607025
Enthalpy at 298.15 K (Hartree): -326.60608
Free energy at 298.15 K (Hartree): -326.645998
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1632.010346984
Atomization energy at 298.15 K (kcal/mol): -1642.4307614381
Atomization enthalpy at 298.15 K (kcal/mol): -1651.913677446
Atomization free energy at 298.15 K (kcal/mol): -1518.282498351