Molecule SMILES: CC12OC1C1NC1C2O
Rotational constants A, B, C (GHz): 2.62158, 1.83008, 1.38591
Dipole moment mu (Debye): 3.458
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 975.1726
Zero-point vibrational energy (Hartree): 0.148142
Internal energy at 0 K (Hartree): -439.042214
Internal energy at 298.15 K (Hartree): -439.034441
Enthalpy at 298.15 K (Hartree): -439.033497
Free energy at 298.15 K (Hartree): -439.074032
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1723.206229954
Atomization energy at 298.15 K (kcal/mol): -1734.326316943
Atomization enthalpy at 298.15 K (kcal/mol): -1744.402228956
Atomization free energy at 298.15 K (kcal/mol): -1600.0387634341