Molecule SMILES: c1c[nH]c2c1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.47508, 1.6559, 1.1215
Dipole moment mu (Debye): 5.2025
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 993.5187
Zero-point vibrational energy (Hartree): 0.104066
Internal energy at 0 K (Hartree): -399.599755
Internal energy at 298.15 K (Hartree): -399.593233
Enthalpy at 298.15 K (Hartree): -399.592289
Free energy at 298.15 K (Hartree): -399.630573
Heat capacity at 298.15 K (cal/mol K): 25.936
Atomization energy at 0 K (kcal/mol): -1582.9203179141
Atomization energy at 298.15 K (kcal/mol): -1591.2718351951
Atomization enthalpy at 298.15 K (kcal/mol): -1598.975763188
Atomization free energy at 298.15 K (kcal/mol): -1486.1232896101