Molecule SMILES: CC1N2CC1(CC#C)C2
Rotational constants A, B, C (GHz): 3.34259, 1.10542, 0.98076
Dipole moment mu (Debye): 1.534
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1278.8163
Zero-point vibrational energy (Hartree): 0.170061
Internal energy at 0 K (Hartree): -365.902065
Internal energy at 298.15 K (Hartree): -365.893182
Enthalpy at 298.15 K (Hartree): -365.892238
Free energy at 298.15 K (Hartree): -365.935865
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1908.270556725
Atomization energy at 298.15 K (kcal/mol): -1920.4724692301
Atomization enthalpy at 298.15 K (kcal/mol): -1931.734373253
Atomization free energy at 298.15 K (kcal/mol): -1773.487898615