Molecule SMILES: C1CC23CCN=C2OC13
Rotational constants A, B, C (GHz): 3.32054, 1.68087, 1.32449
Dipole moment mu (Debye): 3.8721
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 984.7003
Zero-point vibrational energy (Hartree): 0.150093
Internal energy at 0 K (Hartree): -401.917038
Internal energy at 298.15 K (Hartree): -401.910099
Enthalpy at 298.15 K (Hartree): -401.909154
Free energy at 298.15 K (Hartree): -401.948241
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1781.333016133
Atomization energy at 298.15 K (kcal/mol): -1792.9770731371
Atomization enthalpy at 298.15 K (kcal/mol): -1803.052357641
Atomization free energy at 298.15 K (kcal/mol): -1658.0356552501