Molecule SMILES: c1cn(nc1C=O)C=O
Rotational constants A, B, C (GHz): 3.50868, 1.14137, 0.86122
Dipole moment mu (Debye): 6.4197
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1225.8518
Zero-point vibrational energy (Hartree): 0.089318
Internal energy at 0 K (Hartree): -452.781674
Internal energy at 298.15 K (Hartree): -452.774194
Enthalpy at 298.15 K (Hartree): -452.77325
Free energy at 298.15 K (Hartree): -452.814299
Heat capacity at 298.15 K (cal/mol K): 26.38
Atomization energy at 0 K (kcal/mol): -1411.7961035781
Atomization energy at 298.15 K (kcal/mol): -1418.6566594751
Atomization enthalpy at 298.15 K (kcal/mol): -1425.767591463
Atomization free energy at 298.15 K (kcal/mol): -1322.2543343321