Molecule SMILES: Cc1ccnc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.82535, 1.95156, 1.30277
Dipole moment mu (Debye): 6.3928
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 887.4296
Zero-point vibrational energy (Hartree): 0.109187
Internal energy at 0 K (Hartree): -378.797983
Internal energy at 298.15 K (Hartree): -378.791124
Enthalpy at 298.15 K (Hartree): -378.79018
Free energy at 298.15 K (Hartree): -378.829245
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1462.211431656
Atomization energy at 298.15 K (kcal/mol): -1470.3502233861
Atomization enthalpy at 298.15 K (kcal/mol): -1478.054778888
Atomization free energy at 298.15 K (kcal/mol): -1367.826547948