Molecule SMILES: OC1COC2OC=NC12
Rotational constants A, B, C (GHz): 2.73563, 1.88279, 1.33629
Dipole moment mu (Debye): 1.1692
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 930.7899
Zero-point vibrational energy (Hartree): 0.127262
Internal energy at 0 K (Hartree): -475.043308
Internal energy at 298.15 K (Hartree): -475.03646
Enthalpy at 298.15 K (Hartree): -475.035516
Free energy at 298.15 K (Hartree): -475.074709
Heat capacity at 298.15 K (cal/mol K): 26.766
Atomization energy at 0 K (kcal/mol): -1587.5594919511
Atomization energy at 298.15 K (kcal/mol): -1597.482291768
Atomization enthalpy at 298.15 K (kcal/mol): -1606.372211771
Atomization free energy at 298.15 K (kcal/mol): -1477.245292278