Molecule SMILES: C1CC1C1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.58754, 1.1134, 1.03562
Dipole moment mu (Debye): 1.8054
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1215.3853
Zero-point vibrational energy (Hartree): 0.172776
Internal energy at 0 K (Hartree): -365.924852
Internal energy at 298.15 K (Hartree): -365.917527
Enthalpy at 298.15 K (Hartree): -365.916583
Free energy at 298.15 K (Hartree): -365.956853
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1922.569604308
Atomization energy at 298.15 K (kcal/mol): -1935.7491758351
Atomization enthalpy at 298.15 K (kcal/mol): -1947.011079858
Atomization free energy at 298.15 K (kcal/mol): -1786.6580575071