Molecule SMILES: OCCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.40508, 1.03812, 0.99281
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1251.2116
Zero-point vibrational energy (Hartree): 0.148492
Internal energy at 0 K (Hartree): -439.067497
Internal energy at 298.15 K (Hartree): -439.059207
Enthalpy at 298.15 K (Hartree): -439.058263
Free energy at 298.15 K (Hartree): -439.10138
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1739.0715400011
Atomization energy at 298.15 K (kcal/mol): -1749.867204837
Atomization enthalpy at 298.15 K (kcal/mol): -1759.94311685
Atomization free energy at 298.15 K (kcal/mol): -1617.199879566