Molecule SMILES: C1C=CC2(O1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.67738, 1.07392, 1.0259
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1177.9271
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -421.836456
Internal energy at 298.15 K (Hartree): -421.828677
Enthalpy at 298.15 K (Hartree): -421.827733
Free energy at 298.15 K (Hartree): -421.869307
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1743.0380243901
Atomization energy at 298.15 K (kcal/mol): -1753.2664210901
Atomization enthalpy at 298.15 K (kcal/mol): -1762.7493370981
Atomization free energy at 298.15 K (kcal/mol): -1627.512362472