Molecule SMILES: N#CC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.33971, 1.05267, 0.95554
Dipole moment mu (Debye): 4.5949
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1245.9973
Zero-point vibrational energy (Hartree): 0.149599
Internal energy at 0 K (Hartree): -364.813796
Internal energy at 298.15 K (Hartree): -364.806178
Enthalpy at 298.15 K (Hartree): -364.805234
Free energy at 298.15 K (Hartree): -364.846108
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1853.223584718
Atomization energy at 298.15 K (kcal/mol): -1864.44219062
Atomization enthalpy at 298.15 K (kcal/mol): -1874.518102633
Atomization free energy at 298.15 K (kcal/mol): -1730.878154988