Molecule SMILES: Cc1coc(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 3.22663, 1.42219, 0.99313
Dipole moment mu (Debye): 2.8072
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1107.3251
Zero-point vibrational energy (Hartree): 0.101846
Internal energy at 0 K (Hartree): -473.922508
Internal energy at 298.15 K (Hartree): -473.914798
Enthalpy at 298.15 K (Hartree): -473.913854
Free energy at 298.15 K (Hartree): -473.955015
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1512.0990246651
Atomization energy at 298.15 K (kcal/mol): -1519.7038062361
Atomization enthalpy at 298.15 K (kcal/mol): -1527.4077342291
Atomization free energy at 298.15 K (kcal/mol): -1415.8498117181