Molecule SMILES: Cc1cnc(o1)C(=O)C
Rotational constants A, B, C (GHz): 4.08027, 1.11027, 0.8823
Dipole moment mu (Debye): 3.0483
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1289.7427
Zero-point vibrational energy (Hartree): 0.123069
Internal energy at 0 K (Hartree): -437.950904
Internal energy at 298.15 K (Hartree): -437.942127
Enthalpy at 298.15 K (Hartree): -437.941183
Free energy at 298.15 K (Hartree): -437.985147
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1666.251003078
Atomization energy at 298.15 K (kcal/mol): -1674.963965543
Atomization enthalpy at 298.15 K (kcal/mol): -1683.853885546
Atomization free energy at 298.15 K (kcal/mol): -1557.976207655