Molecule SMILES: OC1CC2C3N2CC13O
Rotational constants A, B, C (GHz): 2.51441, 1.94541, 1.43698
Dipole moment mu (Debye): 3.3568
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 940.1166
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -439.038455
Internal energy at 298.15 K (Hartree): -439.030944
Enthalpy at 298.15 K (Hartree): -439.029999
Free energy at 298.15 K (Hartree): -439.069886
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1720.847423623
Atomization energy at 298.15 K (kcal/mol): -1732.13191797
Atomization enthalpy at 298.15 K (kcal/mol): -1742.207202474
Atomization free energy at 298.15 K (kcal/mol): -1597.4371111201