Molecule SMILES: C#CC#CC1C2CCN12
Rotational constants A, B, C (GHz): 4.66472, 0.83229, 0.78826
Dipole moment mu (Debye): 1.4988
Isotropic polarizability alpha (Bohr^3): 92.85
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1447.8115
Zero-point vibrational energy (Hartree): 0.123635
Internal energy at 0 K (Hartree): -363.507545
Internal energy at 298.15 K (Hartree): -363.499372
Enthalpy at 298.15 K (Hartree): -363.498428
Free energy at 298.15 K (Hartree): -363.540685
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1661.3909458731
Atomization energy at 298.15 K (kcal/mol): -1670.4841787921
Atomization enthalpy at 298.15 K (kcal/mol): -1679.374098795
Atomization free energy at 298.15 K (kcal/mol): -1552.9360553671