Molecule SMILES: OCC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.31748, 0.84974, 0.6475
Dipole moment mu (Debye): 1.5197
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1584.1758
Zero-point vibrational energy (Hartree): 0.07136
Internal energy at 0 K (Hartree): -506.027211
Internal energy at 298.15 K (Hartree): -506.015816
Enthalpy at 298.15 K (Hartree): -506.014872
Free energy at 298.15 K (Hartree): -506.070159
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1280.5927568041
Atomization energy at 298.15 K (kcal/mol): -1284.106807204
Atomization enthalpy at 298.15 K (kcal/mol): -1290.6247431871
Atomization free energy at 298.15 K (kcal/mol): -1203.65011326