Molecule SMILES: C1OCC2N=COC12
Rotational constants A, B, C (GHz): 3.79646, 2.38843, 1.82783
Dipole moment mu (Debye): 1.9824
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 731.189
Zero-point vibrational energy (Hartree): 0.122398
Internal energy at 0 K (Hartree): -399.81744
Internal energy at 298.15 K (Hartree): -399.811578
Enthalpy at 298.15 K (Hartree): -399.810634
Free energy at 298.15 K (Hartree): -399.847495
Heat capacity at 298.15 K (cal/mol K): 22.647
Atomization energy at 0 K (kcal/mol): -1486.34919285
Atomization energy at 298.15 K (kcal/mol): -1496.002163797
Atomization enthalpy at 298.15 K (kcal/mol): -1504.299715304
Atomization free energy at 298.15 K (kcal/mol): -1384.57350814