Molecule SMILES: c1ncnc(n1)C=O
Rotational constants A, B, C (GHz): 5.91492, 1.65864, 1.29539
Dipole moment mu (Debye): 2.3623
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 840.17
Zero-point vibrational energy (Hartree): 0.074031
Internal energy at 0 K (Hartree): -393.627037
Internal energy at 298.15 K (Hartree): -393.620922
Enthalpy at 298.15 K (Hartree): -393.619978
Free energy at 298.15 K (Hartree): -393.657763
Heat capacity at 298.15 K (cal/mol K): 21.18
Atomization energy at 0 K (kcal/mol): -1206.679726712
Atomization energy at 298.15 K (kcal/mol): -1212.6190993971
Atomization enthalpy at 298.15 K (kcal/mol): -1218.544666884
Atomization free energy at 298.15 K (kcal/mol): -1131.706833919