Molecule SMILES: c1nc(=O)nc(o1)C=O
Rotational constants A, B, C (GHz): 3.35169, 1.35509, 0.96496
Dipole moment mu (Debye): 5.8264
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.1217
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1081.3925
Zero-point vibrational energy (Hartree): 0.065199
Internal energy at 0 K (Hartree): -488.719003
Internal energy at 298.15 K (Hartree): -488.711688
Enthalpy at 298.15 K (Hartree): -488.710744
Free energy at 298.15 K (Hartree): -488.754023
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1236.13625419
Atomization energy at 298.15 K (kcal/mol): -1241.322616075
Atomization enthalpy at 298.15 K (kcal/mol): -1247.247556053
Atomization free energy at 298.15 K (kcal/mol): -1161.212307099