Molecule SMILES: CC1C2COC(=N)C1O2
Rotational constants A, B, C (GHz): 2.31847, 1.7496, 1.60002
Dipole moment mu (Debye): 3.479
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 963.5407
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -439.079409
Internal energy at 298.15 K (Hartree): -439.071799
Enthalpy at 298.15 K (Hartree): -439.070855
Free energy at 298.15 K (Hartree): -439.111345
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1746.5464272091
Atomization energy at 298.15 K (kcal/mol): -1757.768798165
Atomization enthalpy at 298.15 K (kcal/mol): -1767.844710178
Atomization free energy at 298.15 K (kcal/mol): -1623.453006751