Molecule SMILES: CC1C=CCC1N1CC1
Rotational constants A, B, C (GHz): 2.92878, 1.29702, 1.00963
Dipole moment mu (Debye): 0.9859
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1249.7129
Zero-point vibrational energy (Hartree): 0.195071
Internal energy at 0 K (Hartree): -367.1929
Internal energy at 298.15 K (Hartree): -367.184154
Enthalpy at 298.15 K (Hartree): -367.183209
Free energy at 298.15 K (Hartree): -367.22641
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -2090.4295168261
Atomization energy at 298.15 K (kcal/mol): -2104.4945035521
Atomization enthalpy at 298.15 K (kcal/mol): -2116.941772076
Atomization free energy at 298.15 K (kcal/mol): -1942.0939193341