Molecule SMILES: C1C=CC(=O)NC(=O)O1
Rotational constants A, B, C (GHz): 2.42886, 1.75359, 1.06992
Dipole moment mu (Debye): 4.1324
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1043.1425
Zero-point vibrational energy (Hartree): 0.102882
Internal energy at 0 K (Hartree): -473.89182
Internal energy at 298.15 K (Hartree): -473.884518
Enthalpy at 298.15 K (Hartree): -473.883574
Free energy at 298.15 K (Hartree): -473.924092
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1492.842028473
Atomization energy at 298.15 K (kcal/mol): -1500.702833716
Atomization enthalpy at 298.15 K (kcal/mol): -1508.406761709
Atomization free energy at 298.15 K (kcal/mol): -1396.445350911