Molecule SMILES: Cc1cc(co1)C(=O)N
Rotational constants A, B, C (GHz): 4.41804, 1.00878, 0.83066
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1337.3551
Zero-point vibrational energy (Hartree): 0.124578
Internal energy at 0 K (Hartree): -437.958503
Internal energy at 298.15 K (Hartree): -437.949942
Enthalpy at 298.15 K (Hartree): -437.948998
Free energy at 298.15 K (Hartree): -437.992158
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1671.0194439691
Atomization energy at 298.15 K (kcal/mol): -1679.8679483781
Atomization enthalpy at 298.15 K (kcal/mol): -1688.7578683811
Atomization free energy at 298.15 K (kcal/mol): -1562.3756732541