Molecule SMILES: Cc1c([nH]cc1C=O)C
Rotational constants A, B, C (GHz): 3.1603, 1.2009, 0.87973
Dipole moment mu (Debye): 4.9764
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1295.5828
Zero-point vibrational energy (Hartree): 0.147264
Internal energy at 0 K (Hartree): -402.016204
Internal energy at 298.15 K (Hartree): -402.006909
Enthalpy at 298.15 K (Hartree): -402.005964
Free energy at 298.15 K (Hartree): -402.050575
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1843.5605736271
Atomization energy at 298.15 K (kcal/mol): -1853.7262194271
Atomization enthalpy at 298.15 K (kcal/mol): -1863.801503931
Atomization free energy at 298.15 K (kcal/mol): -1722.2511612561