Molecule SMILES: c1noc(=O)c(=O)o1
Rotational constants A, B, C (GHz): 3.3539, 2.61517, 1.46941
Dipole moment mu (Debye): 3.5435
Isotropic polarizability alpha (Bohr^3): 47.23
HOMO energy (Hartree): -0.3052
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 728.734
Zero-point vibrational energy (Hartree): 0.047935
Internal energy at 0 K (Hartree): -470.473869
Internal energy at 298.15 K (Hartree): -470.467795
Enthalpy at 298.15 K (Hartree): -470.466851
Free energy at 298.15 K (Hartree): -470.504671
Heat capacity at 298.15 K (cal/mol K): 21.187
Atomization energy at 0 K (kcal/mol): -998.431452427
Atomization energy at 298.15 K (kcal/mol): -1002.618819984
Atomization enthalpy at 298.15 K (kcal/mol): -1007.358395461
Atomization free energy at 298.15 K (kcal/mol): -936.725354912