Molecule SMILES: C1C=CC(=CC(=O)O1)N
Rotational constants A, B, C (GHz): 2.44801, 1.62028, 1.03046
Dipole moment mu (Debye): 6.4038
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1112.8326
Zero-point vibrational energy (Hartree): 0.126076
Internal energy at 0 K (Hartree): -437.92676
Internal energy at 298.15 K (Hartree): -437.919009
Enthalpy at 298.15 K (Hartree): -437.918065
Free energy at 298.15 K (Hartree): -437.958936
Heat capacity at 298.15 K (cal/mol K): 30.086
Atomization energy at 0 K (kcal/mol): -1651.100425782
Atomization energy at 298.15 K (kcal/mol): -1660.457212481
Atomization enthalpy at 298.15 K (kcal/mol): -1669.347132484
Atomization free energy at 298.15 K (kcal/mol): -1541.528569256