Molecule SMILES: CC12OC1C(O)C1NC21
Rotational constants A, B, C (GHz): 2.8928, 1.66137, 1.30774
Dipole moment mu (Debye): 3.7025
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1007.1248
Zero-point vibrational energy (Hartree): 0.148033
Internal energy at 0 K (Hartree): -439.041705
Internal energy at 298.15 K (Hartree): -439.033905
Enthalpy at 298.15 K (Hartree): -439.03296
Free energy at 298.15 K (Hartree): -439.073584
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1722.8868278731
Atomization energy at 298.15 K (kcal/mol): -1733.989972119
Atomization enthalpy at 298.15 K (kcal/mol): -1744.065256623
Atomization free energy at 298.15 K (kcal/mol): -1599.7576394021