Molecule SMILES: CC1N2CC1(C#C)C2C
Rotational constants A, B, C (GHz): 1.96294, 1.62141, 1.1927
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1166.0027
Zero-point vibrational energy (Hartree): 0.169718
Internal energy at 0 K (Hartree): -365.904828
Internal energy at 298.15 K (Hartree): -365.895689
Enthalpy at 298.15 K (Hartree): -365.894745
Free energy at 298.15 K (Hartree): -365.938349
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -1910.004364092
Atomization energy at 298.15 K (kcal/mol): -1922.0456342931
Atomization enthalpy at 298.15 K (kcal/mol): -1933.307538316
Atomization free energy at 298.15 K (kcal/mol): -1775.046630971