Molecule SMILES: Cc1cnc(=O)n(c1)C
Rotational constants A, B, C (GHz): 3.2173, 1.38729, 0.9811
Dipole moment mu (Debye): 5.8518
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1183.2768
Zero-point vibrational energy (Hartree): 0.136816
Internal energy at 0 K (Hartree): -418.079462
Internal energy at 298.15 K (Hartree): -418.070936
Enthalpy at 298.15 K (Hartree): -418.069992
Free energy at 298.15 K (Hartree): -418.112959
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1734.651366605
Atomization energy at 298.15 K (kcal/mol): -1744.4103865731
Atomization enthalpy at 298.15 K (kcal/mol): -1753.893302581
Atomization free energy at 298.15 K (kcal/mol): -1619.170885335