Molecule SMILES: CC12OC(=N)NC1C2O
Rotational constants A, B, C (GHz): 2.48143, 1.64452, 1.29603
Dipole moment mu (Debye): 3.576
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1028.7849
Zero-point vibrational energy (Hartree): 0.135835
Internal energy at 0 K (Hartree): -455.140583
Internal energy at 298.15 K (Hartree): -455.132295
Enthalpy at 298.15 K (Hartree): -455.131351
Free energy at 298.15 K (Hartree): -455.173065
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1636.329491431
Atomization energy at 298.15 K (kcal/mol): -1646.237231032
Atomization enthalpy at 298.15 K (kcal/mol): -1655.72014704
Atomization free energy at 298.15 K (kcal/mol): -1519.956064854