Molecule SMILES: N#CC#CC1CC=CC1
Rotational constants A, B, C (GHz): 6.19505, 0.67903, 0.63764
Dipole moment mu (Debye): 5.5182
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1674.108
Zero-point vibrational energy (Hartree): 0.125484
Internal energy at 0 K (Hartree): -363.616043
Internal energy at 298.15 K (Hartree): -363.607875
Enthalpy at 298.15 K (Hartree): -363.606931
Free energy at 298.15 K (Hartree): -363.649779
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1729.474417355
Atomization energy at 298.15 K (kcal/mol): -1738.570787819
Atomization enthalpy at 298.15 K (kcal/mol): -1747.460707822
Atomization free energy at 298.15 K (kcal/mol): -1621.393522213