Molecule SMILES: Cc1cc(c(=O)oc1)N
Rotational constants A, B, C (GHz): 3.14586, 1.37751, 0.96442
Dipole moment mu (Debye): 4.1007
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1176.604
Zero-point vibrational energy (Hartree): 0.124917
Internal energy at 0 K (Hartree): -437.955562
Internal energy at 298.15 K (Hartree): -437.947396
Enthalpy at 298.15 K (Hartree): -437.946451
Free energy at 298.15 K (Hartree): -437.987999
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1669.1739400001
Atomization energy at 298.15 K (kcal/mol): -1678.270310464
Atomization enthalpy at 298.15 K (kcal/mol): -1687.1596029581
Atomization free energy at 298.15 K (kcal/mol): -1559.765863323