Molecule SMILES: Cc1cc(n(c1)C)C=O
Rotational constants A, B, C (GHz): 2.52548, 1.31347, 0.87351
Dipole moment mu (Debye): 4.667
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1313.137
Zero-point vibrational energy (Hartree): 0.147246
Internal energy at 0 K (Hartree): -402.006743
Internal energy at 298.15 K (Hartree): -401.997504
Enthalpy at 298.15 K (Hartree): -401.996559
Free energy at 298.15 K (Hartree): -402.041343
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1837.623710978
Atomization energy at 298.15 K (kcal/mol): -1847.8244972821
Atomization enthalpy at 298.15 K (kcal/mol): -1857.899781786
Atomization free energy at 298.15 K (kcal/mol): -1716.457998168