Molecule SMILES: CC12OC=NC3C1OC23
Rotational constants A, B, C (GHz): 2.85361, 2.1623, 1.43217
Dipole moment mu (Debye): 1.5399
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 885.1286
Zero-point vibrational energy (Hartree): 0.125347
Internal energy at 0 K (Hartree): -437.832436
Internal energy at 298.15 K (Hartree): -437.825791
Enthalpy at 298.15 K (Hartree): -437.824847
Free energy at 298.15 K (Hartree): -437.863083
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1591.911266866
Atomization energy at 298.15 K (kcal/mol): -1601.962078519
Atomization enthalpy at 298.15 K (kcal/mol): -1610.851998522
Atomization free energy at 298.15 K (kcal/mol): -1481.379949079