Molecule SMILES: CC1C=CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.24509, 1.84689, 1.38704
Dipole moment mu (Debye): 2.6051
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 990.4761
Zero-point vibrational energy (Hartree): 0.136232
Internal energy at 0 K (Hartree): -421.835561
Internal energy at 298.15 K (Hartree): -421.82777
Enthalpy at 298.15 K (Hartree): -421.826826
Free energy at 298.15 K (Hartree): -421.867824
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1742.4764038351
Atomization energy at 298.15 K (kcal/mol): -1752.6972704271
Atomization enthalpy at 298.15 K (kcal/mol): -1762.180186435
Atomization free energy at 298.15 K (kcal/mol): -1626.581766625