Molecule SMILES: CC(O)C1=NC(O)=NO1
Rotational constants A, B, C (GHz): 4.25355, 0.99505, 0.93913
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1251.3825
Zero-point vibrational energy (Hartree): 0.111933
Internal energy at 0 K (Hartree): -491.08555
Internal energy at 298.15 K (Hartree): -491.077057
Enthalpy at 298.15 K (Hartree): -491.076113
Free energy at 298.15 K (Hartree): -491.119553
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1465.4625557851
Atomization energy at 298.15 K (kcal/mol): -1473.4639230441
Atomization enthalpy at 298.15 K (kcal/mol): -1481.7608470421
Atomization free energy at 298.15 K (kcal/mol): -1363.1585084971