Molecule SMILES: Cc1ncnc(n1)C=O
Rotational constants A, B, C (GHz): 3.89934, 1.20963, 0.92851
Dipole moment mu (Debye): 3.2054
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1183.0623
Zero-point vibrational energy (Hartree): 0.101075
Internal energy at 0 K (Hartree): -432.928594
Internal energy at 298.15 K (Hartree): -432.920598
Enthalpy at 298.15 K (Hartree): -432.919654
Free energy at 298.15 K (Hartree): -432.96289
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1491.718787363
Atomization energy at 298.15 K (kcal/mol): -1499.14410136
Atomization enthalpy at 298.15 K (kcal/mol): -1506.848029353
Atomization free energy at 298.15 K (kcal/mol): -1396.488021523