Molecule SMILES: O=C1CC23OC4C2NC134
Rotational constants A, B, C (GHz): 3.26161, 1.7585, 1.53275
Dipole moment mu (Debye): 2.7344
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 861.7238
Zero-point vibrational energy (Hartree): 0.099405
Internal energy at 0 K (Hartree): -436.50554
Internal energy at 298.15 K (Hartree): -436.498942
Enthalpy at 298.15 K (Hartree): -436.497997
Free energy at 298.15 K (Hartree): -436.536576
Heat capacity at 298.15 K (cal/mol K): 26.16
Atomization energy at 0 K (kcal/mol): -1387.1237047161
Atomization energy at 298.15 K (kcal/mol): -1395.426903804
Atomization enthalpy at 298.15 K (kcal/mol): -1403.130204288
Atomization free energy at 298.15 K (kcal/mol): -1290.207449702