Molecule SMILES: Cn1c(=O)cc[nH]c1=O
Rotational constants A, B, C (GHz): 2.37379, 1.98914, 1.08962
Dipole moment mu (Debye): 3.6816
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1029.6836
Zero-point vibrational energy (Hartree): 0.114872
Internal energy at 0 K (Hartree): -454.047912
Internal energy at 298.15 K (Hartree): -454.040094
Enthalpy at 298.15 K (Hartree): -454.03915
Free energy at 298.15 K (Hartree): -454.080581
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1578.520224806
Atomization energy at 298.15 K (kcal/mol): -1586.945788149
Atomization enthalpy at 298.15 K (kcal/mol): -1595.242712147
Atomization free energy at 298.15 K (kcal/mol): -1475.635104184