Molecule SMILES: Cc1cc(c(o1)C=O)N
Rotational constants A, B, C (GHz): 2.29514, 1.46739, 0.90076
Dipole moment mu (Debye): 5.5633
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1244.4648
Zero-point vibrational energy (Hartree): 0.123701
Internal energy at 0 K (Hartree): -437.93666
Internal energy at 298.15 K (Hartree): -437.927937
Enthalpy at 298.15 K (Hartree): -437.926993
Free energy at 298.15 K (Hartree): -437.970098
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1657.3127648821
Atomization energy at 298.15 K (kcal/mol): -1666.059612833
Atomization enthalpy at 298.15 K (kcal/mol): -1674.949532836
Atomization free energy at 298.15 K (kcal/mol): -1548.532824714