Molecule SMILES: O=C1OC23CC(C2)NC13
Rotational constants A, B, C (GHz): 3.67591, 1.54263, 1.34774
Dipole moment mu (Debye): 4.7184
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 946.3098
Zero-point vibrational energy (Hartree): 0.126866
Internal energy at 0 K (Hartree): -437.833754
Internal energy at 298.15 K (Hartree): -437.827441
Enthalpy at 298.15 K (Hartree): -437.826497
Free energy at 298.15 K (Hartree): -437.864319
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1592.7383237281
Atomization energy at 298.15 K (kcal/mol): -1602.997468369
Atomization enthalpy at 298.15 K (kcal/mol): -1611.887388372
Atomization free energy at 298.15 K (kcal/mol): -1482.1555502031