Molecule SMILES: c1nc(no1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.64587, 1.08323, 0.87842
Dipole moment mu (Debye): 4.3961
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1204
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1171.7732
Zero-point vibrational energy (Hartree): 0.064768
Internal energy at 0 K (Hartree): -488.677143
Internal energy at 298.15 K (Hartree): -488.669727
Enthalpy at 298.15 K (Hartree): -488.668783
Free energy at 298.15 K (Hartree): -488.710509
Heat capacity at 298.15 K (cal/mol K): 24.773
Atomization energy at 0 K (kcal/mol): -1209.8687274501
Atomization energy at 298.15 K (kcal/mol): -1214.991710926
Atomization enthalpy at 298.15 K (kcal/mol): -1220.916650904
Atomization free energy at 298.15 K (kcal/mol): -1133.9068804731