Molecule SMILES: Cc1cc(oc1)C(=O)N
Rotational constants A, B, C (GHz): 4.36849, 1.03912, 0.84383
Dipole moment mu (Debye): 3.4694
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1321.767
Zero-point vibrational energy (Hartree): 0.124004
Internal energy at 0 K (Hartree): -437.960412
Internal energy at 298.15 K (Hartree): -437.95138
Enthalpy at 298.15 K (Hartree): -437.950435
Free energy at 298.15 K (Hartree): -437.995242
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1672.2173586501
Atomization energy at 298.15 K (kcal/mol): -1680.77030632
Atomization enthalpy at 298.15 K (kcal/mol): -1689.659598814
Atomization free energy at 298.15 K (kcal/mol): -1564.3109110101