Molecule SMILES: C1OC23CC4CN(C12)C34
Rotational constants A, B, C (GHz): 3.40421, 1.92827, 1.51011
Dipole moment mu (Debye): 1.4426
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 891.2514
Zero-point vibrational energy (Hartree): 0.150187
Internal energy at 0 K (Hartree): -401.847423
Internal energy at 298.15 K (Hartree): -401.841201
Enthalpy at 298.15 K (Hartree): -401.840257
Free energy at 298.15 K (Hartree): -401.877609
Heat capacity at 298.15 K (cal/mol K): 26.587
Atomization energy at 0 K (kcal/mol): -1737.6489770981
Atomization energy at 298.15 K (kcal/mol): -1749.742958055
Atomization enthalpy at 298.15 K (kcal/mol): -1759.818870068
Atomization free energy at 298.15 K (kcal/mol): -1613.7134395621