Molecule SMILES: CC12OC(C3NC13)C2O
Rotational constants A, B, C (GHz): 2.27311, 1.97353, 1.55206
Dipole moment mu (Debye): 2.9657
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 944.2266
Zero-point vibrational energy (Hartree): 0.147723
Internal energy at 0 K (Hartree): -439.015435
Internal energy at 298.15 K (Hartree): -439.007686
Enthalpy at 298.15 K (Hartree): -439.006742
Free energy at 298.15 K (Hartree): -439.047146
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1706.4021664431
Atomization energy at 298.15 K (kcal/mol): -1717.537313648
Atomization enthalpy at 298.15 K (kcal/mol): -1727.613225661
Atomization free energy at 298.15 K (kcal/mol): -1583.1675564601