Molecule SMILES: Cc1c(cc[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 2.6709, 1.49796, 0.97055
Dipole moment mu (Debye): 3.7621
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1170.9384
Zero-point vibrational energy (Hartree): 0.13743
Internal energy at 0 K (Hartree): -418.092873
Internal energy at 298.15 K (Hartree): -418.084157
Enthalpy at 298.15 K (Hartree): -418.083213
Free energy at 298.15 K (Hartree): -418.126549
Heat capacity at 298.15 K (cal/mol K): 32.539
Atomization energy at 0 K (kcal/mol): -1743.0668898041
Atomization energy at 298.15 K (kcal/mol): -1752.7066830621
Atomization enthalpy at 298.15 K (kcal/mol): -1762.18959907
Atomization free energy at 298.15 K (kcal/mol): -1627.6987326451