Molecule SMILES: C1CC23OC4CN(C12)C34
Rotational constants A, B, C (GHz): 3.41537, 1.95122, 1.52391
Dipole moment mu (Debye): 0.504
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 889.5542
Zero-point vibrational energy (Hartree): 0.149934
Internal energy at 0 K (Hartree): -401.849051
Internal energy at 298.15 K (Hartree): -401.842821
Enthalpy at 298.15 K (Hartree): -401.841877
Free energy at 298.15 K (Hartree): -401.879218
Heat capacity at 298.15 K (cal/mol K): 26.761
Atomization energy at 0 K (kcal/mol): -1738.67056175
Atomization energy at 298.15 K (kcal/mol): -1750.759522635
Atomization enthalpy at 298.15 K (kcal/mol): -1760.835434648
Atomization free energy at 298.15 K (kcal/mol): -1614.723101543