Molecule SMILES: Cc1ncc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.7878, 1.61859, 1.27482
Dipole moment mu (Debye): 2.2302
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 893.3568
Zero-point vibrational energy (Hartree): 0.097023
Internal energy at 0 K (Hartree): -394.816664
Internal energy at 298.15 K (Hartree): -394.809951
Enthalpy at 298.15 K (Hartree): -394.809007
Free energy at 298.15 K (Hartree): -394.847636
Heat capacity at 298.15 K (cal/mol K): 24.641
Atomization energy at 0 K (kcal/mol): -1325.329755941
Atomization energy at 298.15 K (kcal/mol): -1332.670983732
Atomization enthalpy at 298.15 K (kcal/mol): -1339.782543229
Atomization free energy at 298.15 K (kcal/mol): -1237.14026859