Molecule SMILES: Cn1ccoc(=O)c1=O
Rotational constants A, B, C (GHz): 2.54671, 1.84241, 1.07632
Dipole moment mu (Debye): 6.2412
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1035.782
Zero-point vibrational energy (Hartree): 0.101002
Internal energy at 0 K (Hartree): -473.882315
Internal energy at 298.15 K (Hartree): -473.874398
Enthalpy at 298.15 K (Hartree): -473.873454
Free energy at 298.15 K (Hartree): -473.915427
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1486.8775554281
Atomization energy at 298.15 K (kcal/mol): -1494.352442636
Atomization enthalpy at 298.15 K (kcal/mol): -1502.056370629
Atomization free energy at 298.15 K (kcal/mol): -1391.007985426