Molecule SMILES: C1OC23CCN4C2C1C34
Rotational constants A, B, C (GHz): 3.67482, 1.93535, 1.52044
Dipole moment mu (Debye): 0.3312
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 881.8895
Zero-point vibrational energy (Hartree): 0.151192
Internal energy at 0 K (Hartree): -401.882673
Internal energy at 298.15 K (Hartree): -401.876691
Enthalpy at 298.15 K (Hartree): -401.875747
Free energy at 298.15 K (Hartree): -401.91264
Heat capacity at 298.15 K (cal/mol K): 25.883
Atomization energy at 0 K (kcal/mol): -1759.7686693481
Atomization energy at 298.15 K (kcal/mol): -1772.013252465
Atomization enthalpy at 298.15 K (kcal/mol): -1782.089164478
Atomization free energy at 298.15 K (kcal/mol): -1635.6957073411