Molecule SMILES: c1c([nH]c(=O)o1)OC=O
Rotational constants A, B, C (GHz): 6.31301, 0.85583, 0.77714
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1328.9641
Zero-point vibrational energy (Hartree): 0.07673
Internal energy at 0 K (Hartree): -509.818605
Internal energy at 298.15 K (Hartree): -509.810938
Enthalpy at 298.15 K (Hartree): -509.809993
Free energy at 298.15 K (Hartree): -509.851705
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1310.5657241891
Atomization energy at 298.15 K (kcal/mol): -1316.4197556501
Atomization enthalpy at 298.15 K (kcal/mol): -1322.9370641241
Atomization free energy at 298.15 K (kcal/mol): -1227.803562179