Molecule SMILES: CC(=O)Cc1ccno1
Rotational constants A, B, C (GHz): 3.70257, 1.05672, 0.93108
Dipole moment mu (Debye): 1.1145
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1249.587
Zero-point vibrational energy (Hartree): 0.123184
Internal energy at 0 K (Hartree): -437.903455
Internal energy at 298.15 K (Hartree): -437.894942
Enthalpy at 298.15 K (Hartree): -437.893997
Free energy at 298.15 K (Hartree): -437.938476
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1636.4763285371
Atomization energy at 298.15 K (kcal/mol): -1645.3549533781
Atomization enthalpy at 298.15 K (kcal/mol): -1654.244245872
Atomization free energy at 298.15 K (kcal/mol): -1528.689735116