Molecule SMILES: CC12OC1(C=O)C1NC21
Rotational constants A, B, C (GHz): 2.67664, 1.63342, 1.32253
Dipole moment mu (Debye): 4.159
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 992.4171
Zero-point vibrational energy (Hartree): 0.122421
Internal energy at 0 K (Hartree): -437.817405
Internal energy at 298.15 K (Hartree): -437.809425
Enthalpy at 298.15 K (Hartree): -437.808481
Free energy at 298.15 K (Hartree): -437.849908
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1582.4791790871
Atomization energy at 298.15 K (kcal/mol): -1591.6922662251
Atomization enthalpy at 298.15 K (kcal/mol): -1600.582186228
Atomization free energy at 298.15 K (kcal/mol): -1473.1125180041