Molecule SMILES: c1c(ncnc1O)C=O
Rotational constants A, B, C (GHz): 3.29747, 1.29746, 0.9311
Dipole moment mu (Debye): 2.4177
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1140.2614
Zero-point vibrational energy (Hartree): 0.091071
Internal energy at 0 K (Hartree): -452.82119
Internal energy at 298.15 K (Hartree): -452.814156
Enthalpy at 298.15 K (Hartree): -452.813212
Free energy at 298.15 K (Hartree): -452.853027
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1436.5927492221
Atomization energy at 298.15 K (kcal/mol): -1443.733174133
Atomization enthalpy at 298.15 K (kcal/mol): -1450.844106121
Atomization free energy at 298.15 K (kcal/mol): -1346.5565028841