Molecule SMILES: C1C2OC11COC=NC21
Rotational constants A, B, C (GHz): 3.32006, 1.80717, 1.46353
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 887.6649
Zero-point vibrational energy (Hartree): 0.126345
Internal energy at 0 K (Hartree): -437.80339
Internal energy at 298.15 K (Hartree): -437.79699
Enthalpy at 298.15 K (Hartree): -437.796046
Free energy at 298.15 K (Hartree): -437.834008
Heat capacity at 298.15 K (cal/mol K): 26.046
Atomization energy at 0 K (kcal/mol): -1573.6846404521
Atomization energy at 298.15 K (kcal/mol): -1583.8891918101
Atomization enthalpy at 298.15 K (kcal/mol): -1592.779111813
Atomization free energy at 298.15 K (kcal/mol): -1463.135124904