Molecule SMILES: CC12OC(=N)C1C1OC21
Rotational constants A, B, C (GHz): 2.4853, 1.97443, 1.39553
Dipole moment mu (Debye): 3.9623
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 945.2908
Zero-point vibrational energy (Hartree): 0.123453
Internal energy at 0 K (Hartree): -437.831299
Internal energy at 298.15 K (Hartree): -437.823965
Enthalpy at 298.15 K (Hartree): -437.823021
Free energy at 298.15 K (Hartree): -437.862817
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1591.197789133
Atomization energy at 298.15 K (kcal/mol): -1600.8162470851
Atomization enthalpy at 298.15 K (kcal/mol): -1609.706167088
Atomization free energy at 298.15 K (kcal/mol): -1481.213031685