Molecule SMILES: Cc1cc(n[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 4.32463, 1.0258, 0.83772
Dipole moment mu (Debye): 4.6487
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1356.4127
Zero-point vibrational energy (Hartree): 0.135877
Internal energy at 0 K (Hartree): -418.065416
Internal energy at 298.15 K (Hartree): -418.056361
Enthalpy at 298.15 K (Hartree): -418.055417
Free energy at 298.15 K (Hartree): -418.100111
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1725.8373751911
Atomization energy at 298.15 K (kcal/mol): -1735.264442898
Atomization enthalpy at 298.15 K (kcal/mol): -1744.747358906
Atomization free energy at 298.15 K (kcal/mol): -1611.108649703