Molecule SMILES: CC1C=CC2(OC12)C=O
Rotational constants A, B, C (GHz): 4.04695, 1.19211, 1.02935
Dipole moment mu (Debye): 3.0104
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1164.8953
Zero-point vibrational energy (Hartree): 0.134754
Internal energy at 0 K (Hartree): -421.826094
Internal energy at 298.15 K (Hartree): -421.81799
Enthalpy at 298.15 K (Hartree): -421.817045
Free energy at 298.15 K (Hartree): -421.858772
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1736.5357761321
Atomization energy at 298.15 K (kcal/mol): -1746.5602324071
Atomization enthalpy at 298.15 K (kcal/mol): -1756.0425209061
Atomization free energy at 298.15 K (kcal/mol): -1620.901555157