Molecule SMILES: Cc1cnc(=O)[nH]c1C
Rotational constants A, B, C (GHz): 3.00844, 1.40331, 0.96841
Dipole moment mu (Debye): 6.7688
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1186.6146
Zero-point vibrational energy (Hartree): 0.136571
Internal energy at 0 K (Hartree): -418.089292
Internal energy at 298.15 K (Hartree): -418.080618
Enthalpy at 298.15 K (Hartree): -418.079674
Free energy at 298.15 K (Hartree): -418.123507
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1740.8197800751
Atomization energy at 298.15 K (kcal/mol): -1750.4859287111
Atomization enthalpy at 298.15 K (kcal/mol): -1759.9688447191
Atomization free energy at 298.15 K (kcal/mol): -1625.7898502671