Molecule SMILES: C1COC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.30872, 1.57512, 1.13275
Dipole moment mu (Debye): 2.0186
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1050.3569
Zero-point vibrational energy (Hartree): 0.1514
Internal energy at 0 K (Hartree): -439.094944
Internal energy at 298.15 K (Hartree): -439.088145
Enthalpy at 298.15 K (Hartree): -439.0872
Free energy at 298.15 K (Hartree): -439.126005
Heat capacity at 298.15 K (cal/mol K): 27.45
Atomization energy at 0 K (kcal/mol): -1756.2947795241
Atomization energy at 298.15 K (kcal/mol): -1768.026060279
Atomization enthalpy at 298.15 K (kcal/mol): -1778.101344783
Atomization free energy at 298.15 K (kcal/mol): -1632.652288691