Molecule SMILES: Cc1coc(=O)c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.07852, 1.44786, 0.99082
Dipole moment mu (Debye): 6.6633
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1116.5634
Zero-point vibrational energy (Hartree): 0.101012
Internal energy at 0 K (Hartree): -473.893008
Internal energy at 298.15 K (Hartree): -473.885164
Enthalpy at 298.15 K (Hartree): -473.88422
Free energy at 298.15 K (Hartree): -473.925595
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1493.5875091651
Atomization energy at 298.15 K (kcal/mol): -1501.10820453
Atomization enthalpy at 298.15 K (kcal/mol): -1508.8121325231
Atomization free energy at 298.15 K (kcal/mol): -1397.388496938