Molecule SMILES: Cc1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 3.36611, 1.87385, 1.21288
Dipole moment mu (Debye): 5.1757
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 930.8162
Zero-point vibrational energy (Hartree): 0.108262
Internal energy at 0 K (Hartree): -378.764015
Internal energy at 298.15 K (Hartree): -378.756576
Enthalpy at 298.15 K (Hartree): -378.755632
Free energy at 298.15 K (Hartree): -378.796698
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1440.896205944
Atomization energy at 298.15 K (kcal/mol): -1448.671042454
Atomization enthalpy at 298.15 K (kcal/mol): -1456.375597956
Atomization free energy at 298.15 K (kcal/mol): -1347.403012525