Molecule SMILES: Cn1c(c[nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.18843, 1.41219, 0.98473
Dipole moment mu (Debye): 3.8138
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1113.8801
Zero-point vibrational energy (Hartree): 0.113412
Internal energy at 0 K (Hartree): -454.021573
Internal energy at 298.15 K (Hartree): -454.013313
Enthalpy at 298.15 K (Hartree): -454.012368
Free energy at 298.15 K (Hartree): -454.054721
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1561.992265255
Atomization energy at 298.15 K (kcal/mol): -1570.14046962
Atomization enthalpy at 298.15 K (kcal/mol): -1578.436766109
Atomization free energy at 298.15 K (kcal/mol): -1459.407721444