Molecule SMILES: C1OC2COC=NC12
Rotational constants A, B, C (GHz): 3.59393, 2.40422, 1.76951
Dipole moment mu (Debye): 1.6588
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 747.372
Zero-point vibrational energy (Hartree): 0.121596
Internal energy at 0 K (Hartree): -399.786074
Internal energy at 298.15 K (Hartree): -399.779868
Enthalpy at 298.15 K (Hartree): -399.778924
Free energy at 298.15 K (Hartree): -399.816603
Heat capacity at 298.15 K (cal/mol K): 23.382
Atomization energy at 0 K (kcal/mol): -1466.666745556
Atomization energy at 298.15 K (kcal/mol): -1476.103853407
Atomization enthalpy at 298.15 K (kcal/mol): -1484.401404914
Atomization free energy at 298.15 K (kcal/mol): -1365.188500112