Molecule SMILES: OC1CC11N=CN2CC12
Rotational constants A, B, C (GHz): 3.45979, 1.36308, 1.27153
Dipole moment mu (Debye): 1.9294
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1032.8082
Zero-point vibrational energy (Hartree): 0.137042
Internal energy at 0 K (Hartree): -417.964667
Internal energy at 298.15 K (Hartree): -417.957301
Enthalpy at 298.15 K (Hartree): -417.956357
Free energy at 298.15 K (Hartree): -417.996302
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1662.6164709501
Atomization energy at 298.15 K (kcal/mol): -1673.103401358
Atomization enthalpy at 298.15 K (kcal/mol): -1682.586317366
Atomization free energy at 298.15 K (kcal/mol): -1545.9675679221