Molecule SMILES: CN1CC1C1=CCCC1
Rotational constants A, B, C (GHz): 3.37608, 1.07309, 0.90981
Dipole moment mu (Debye): 1.3232
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1369.7296
Zero-point vibrational energy (Hartree): 0.195203
Internal energy at 0 K (Hartree): -367.193434
Internal energy at 298.15 K (Hartree): -367.184498
Enthalpy at 298.15 K (Hartree): -367.183554
Free energy at 298.15 K (Hartree): -367.227793
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -2090.764606632
Atomization energy at 298.15 K (kcal/mol): -2104.7103666481
Atomization enthalpy at 298.15 K (kcal/mol): -2117.158262681
Atomization free energy at 298.15 K (kcal/mol): -1942.961764281