Molecule SMILES: c1nc(nc(=O)o1)C=O
Rotational constants A, B, C (GHz): 4.07692, 1.23612, 0.94853
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.129
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1095.4401
Zero-point vibrational energy (Hartree): 0.065525
Internal energy at 0 K (Hartree): -488.73332
Internal energy at 298.15 K (Hartree): -488.726191
Enthalpy at 298.15 K (Hartree): -488.725247
Free energy at 298.15 K (Hartree): -488.765837
Heat capacity at 298.15 K (cal/mol K): 24.649
Atomization energy at 0 K (kcal/mol): -1245.120300543
Atomization energy at 298.15 K (kcal/mol): -1250.423379102
Atomization enthalpy at 298.15 K (kcal/mol): -1256.3483190801
Atomization free energy at 298.15 K (kcal/mol): -1168.625698425