Molecule SMILES: Cc1cc(ncn1)C=O
Rotational constants A, B, C (GHz): 3.16159, 1.28539, 0.91903
Dipole moment mu (Debye): 1.797
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1203.6532
Zero-point vibrational energy (Hartree): 0.113276
Internal energy at 0 K (Hartree): -416.880391
Internal energy at 298.15 K (Hartree): -416.872452
Enthalpy at 298.15 K (Hartree): -416.871507
Free energy at 298.15 K (Hartree): -416.913817
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1610.07514238
Atomization energy at 298.15 K (kcal/mol): -1618.4254046431
Atomization enthalpy at 298.15 K (kcal/mol): -1626.7217011321
Atomization free energy at 298.15 K (kcal/mol): -1507.9210697431