Molecule SMILES: N#CC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.29815, 1.18846, 0.90884
Dipole moment mu (Debye): 4.1831
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1251.3755
Zero-point vibrational energy (Hartree): 0.149939
Internal energy at 0 K (Hartree): -364.84173
Internal energy at 298.15 K (Hartree): -364.833716
Enthalpy at 298.15 K (Hartree): -364.832772
Free energy at 298.15 K (Hartree): -364.874828
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1870.752421124
Atomization energy at 298.15 K (kcal/mol): -1881.722533462
Atomization enthalpy at 298.15 K (kcal/mol): -1891.798445475
Atomization free energy at 298.15 K (kcal/mol): -1748.900213468