Molecule SMILES: Cc1c(nc[nH]1)CC=O
Rotational constants A, B, C (GHz): 2.95849, 1.24797, 0.9534
Dipole moment mu (Debye): 3.9497
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1211.4817
Zero-point vibrational energy (Hartree): 0.136133
Internal energy at 0 K (Hartree): -418.065275
Internal energy at 298.15 K (Hartree): -418.056471
Enthalpy at 298.15 K (Hartree): -418.055527
Free energy at 298.15 K (Hartree): -418.099774
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1725.7488964221
Atomization energy at 298.15 K (kcal/mol): -1735.333468888
Atomization enthalpy at 298.15 K (kcal/mol): -1744.816384896
Atomization free energy at 298.15 K (kcal/mol): -1610.8971791701