Molecule SMILES: OC1C2OC=NC12C=O
Rotational constants A, B, C (GHz): 2.87143, 1.55365, 1.31348
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 960.4718
Zero-point vibrational energy (Hartree): 0.099974
Internal energy at 0 K (Hartree): -473.812951
Internal energy at 298.15 K (Hartree): -473.805302
Enthalpy at 298.15 K (Hartree): -473.804358
Free energy at 298.15 K (Hartree): -473.845141
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1443.351021152
Atomization energy at 298.15 K (kcal/mol): -1450.994080772
Atomization enthalpy at 298.15 K (kcal/mol): -1458.698008765
Atomization free energy at 298.15 K (kcal/mol): -1346.902887852