Molecule SMILES: C1C2OC22COC=NC12
Rotational constants A, B, C (GHz): 3.09341, 1.83835, 1.32593
Dipole moment mu (Debye): 1.2051
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 929.6774
Zero-point vibrational energy (Hartree): 0.126211
Internal energy at 0 K (Hartree): -437.850282
Internal energy at 298.15 K (Hartree): -437.843566
Enthalpy at 298.15 K (Hartree): -437.842622
Free energy at 298.15 K (Hartree): -437.881384
Heat capacity at 298.15 K (cal/mol K): 26.534
Atomization energy at 0 K (kcal/mol): -1603.1097924801
Atomization energy at 298.15 K (kcal/mol): -1613.116050994
Atomization enthalpy at 298.15 K (kcal/mol): -1622.005970997
Atomization free energy at 298.15 K (kcal/mol): -1492.8639912881