Molecule SMILES: C1OCC23OC4C2NC134
Rotational constants A, B, C (GHz): 3.04264, 1.95491, 1.69661
Dipole moment mu (Debye): 0.8027
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 839.295
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -437.739013
Internal energy at 298.15 K (Hartree): -437.732626
Enthalpy at 298.15 K (Hartree): -437.731681
Free energy at 298.15 K (Hartree): -437.769662
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1533.2874935591
Atomization energy at 298.15 K (kcal/mol): -1543.500202534
Atomization enthalpy at 298.15 K (kcal/mol): -1552.389495028
Atomization free energy at 298.15 K (kcal/mol): -1422.75743079