Molecule SMILES: Cc1cccnc(=O)n1
Rotational constants A, B, C (GHz): 2.58576, 1.71652, 1.18889
Dipole moment mu (Debye): 5.9042
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1032.0877
Zero-point vibrational energy (Hartree): 0.11327
Internal energy at 0 K (Hartree): -416.850159
Internal energy at 298.15 K (Hartree): -416.84253
Enthalpy at 298.15 K (Hartree): -416.841586
Free energy at 298.15 K (Hartree): -416.882319
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1591.104290292
Atomization energy at 298.15 K (kcal/mol): -1599.649080345
Atomization enthalpy at 298.15 K (kcal/mol): -1607.946004343
Atomization free energy at 298.15 K (kcal/mol): -1488.155791261