Molecule SMILES: CC1C(O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.44903, 1.65075, 1.34582
Dipole moment mu (Debye): 1.6773
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1018.6469
Zero-point vibrational energy (Hartree): 0.147944
Internal energy at 0 K (Hartree): -439.068063
Internal energy at 298.15 K (Hartree): -439.059908
Enthalpy at 298.15 K (Hartree): -439.058964
Free energy at 298.15 K (Hartree): -439.100784
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1739.4267100951
Atomization energy at 298.15 K (kcal/mol): -1750.307088646
Atomization enthalpy at 298.15 K (kcal/mol): -1760.383000659
Atomization free energy at 298.15 K (kcal/mol): -1616.825884202