Molecule SMILES: CC1C=CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.33471, 1.83591, 1.47866
Dipole moment mu (Debye): 2.2932
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 964.8824
Zero-point vibrational energy (Hartree): 0.136238
Internal energy at 0 K (Hartree): -421.823859
Internal energy at 298.15 K (Hartree): -421.816338
Enthalpy at 298.15 K (Hartree): -421.815394
Free energy at 298.15 K (Hartree): -421.855706
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1735.1332935171
Atomization energy at 298.15 K (kcal/mol): -1745.523587539
Atomization enthalpy at 298.15 K (kcal/mol): -1755.0065035471
Atomization free energy at 298.15 K (kcal/mol): -1618.9776125631