Molecule SMILES: Cc1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 3.39351, 1.90408, 1.22906
Dipole moment mu (Debye): 7.2298
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 923.7848
Zero-point vibrational energy (Hartree): 0.108044
Internal energy at 0 K (Hartree): -378.777942
Internal energy at 298.15 K (Hartree): -378.770583
Enthalpy at 298.15 K (Hartree): -378.769638
Free energy at 298.15 K (Hartree): -378.810015
Heat capacity at 298.15 K (cal/mol K): 26.028
Atomization energy at 0 K (kcal/mol): -1449.6355237871
Atomization energy at 298.15 K (kcal/mol): -1457.460561017
Atomization enthalpy at 298.15 K (kcal/mol): -1465.16448901
Atomization free energy at 298.15 K (kcal/mol): -1355.7595498781