Molecule SMILES: CC1=CC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.55197, 1.51929, 1.29689
Dipole moment mu (Debye): 3.3288
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1048.449
Zero-point vibrational energy (Hartree): 0.13549
Internal energy at 0 K (Hartree): -421.845115
Internal energy at 298.15 K (Hartree): -421.836863
Enthalpy at 298.15 K (Hartree): -421.835918
Free energy at 298.15 K (Hartree): -421.877944
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1748.4716248211
Atomization energy at 298.15 K (kcal/mol): -1758.4032097641
Atomization enthalpy at 298.15 K (kcal/mol): -1767.885498263
Atomization free energy at 298.15 K (kcal/mol): -1632.9321577051