Molecule SMILES: C1OC23CC4C5C2N5C134
Rotational constants A, B, C (GHz): 3.27485, 2.20717, 1.91553
Dipole moment mu (Debye): 2.1206
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 775.9921
Zero-point vibrational energy (Hartree): 0.126324
Internal energy at 0 K (Hartree): -400.592739
Internal energy at 298.15 K (Hartree): -400.587026
Enthalpy at 298.15 K (Hartree): -400.586082
Free energy at 298.15 K (Hartree): -400.622383
Heat capacity at 298.15 K (cal/mol K): 24.656
Atomization energy at 0 K (kcal/mol): -1578.1750948561
Atomization energy at 298.15 K (kcal/mol): -1588.811372406
Atomization enthalpy at 298.15 K (kcal/mol): -1597.701292409
Atomization free energy at 298.15 K (kcal/mol): -1467.2704092141