Molecule SMILES: Cc1cnc(n1C=O)C
Rotational constants A, B, C (GHz): 2.33143, 1.7638, 1.01676
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1138.827
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -418.080163
Internal energy at 298.15 K (Hartree): -418.071573
Enthalpy at 298.15 K (Hartree): -418.070629
Free energy at 298.15 K (Hartree): -418.11323
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1735.0912504141
Atomization energy at 298.15 K (kcal/mol): -1744.8101098061
Atomization enthalpy at 298.15 K (kcal/mol): -1754.293025814
Atomization free energy at 298.15 K (kcal/mol): -1619.340940274