Molecule SMILES: CN1CCc2c1con2
Rotational constants A, B, C (GHz): 3.06817, 1.63122, 1.09903
Dipole moment mu (Debye): 4.0583
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1068.1737
Zero-point vibrational energy (Hartree): 0.138129
Internal energy at 0 K (Hartree): -417.989911
Internal energy at 298.15 K (Hartree): -417.982498
Enthalpy at 298.15 K (Hartree): -417.981554
Free energy at 298.15 K (Hartree): -418.021739
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1678.457308146
Atomization energy at 298.15 K (kcal/mol): -1688.9147456311
Atomization enthalpy at 298.15 K (kcal/mol): -1698.397661639
Atomization free energy at 298.15 K (kcal/mol): -1561.9295143551