Molecule SMILES: CC1CC(C=C1)N1CC1
Rotational constants A, B, C (GHz): 4.08861, 0.97269, 0.85908
Dipole moment mu (Debye): 0.9886
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1428.7336
Zero-point vibrational energy (Hartree): 0.194906
Internal energy at 0 K (Hartree): -367.193728
Internal energy at 298.15 K (Hartree): -367.184892
Enthalpy at 298.15 K (Hartree): -367.183948
Free energy at 298.15 K (Hartree): -367.227728
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2090.9490942781
Atomization energy at 298.15 K (kcal/mol): -2104.9576051941
Atomization enthalpy at 298.15 K (kcal/mol): -2117.405501227
Atomization free energy at 298.15 K (kcal/mol): -1942.9209761961