Molecule SMILES: CC1=CC2CC1C2O
Rotational constants A, B, C (GHz): 4.09226, 1.64335, 1.52009
Dipole moment mu (Debye): 1.3381
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 913.4185
Zero-point vibrational energy (Hartree): 0.154414
Internal energy at 0 K (Hartree): -347.774684
Internal energy at 298.15 K (Hartree): -347.767423
Enthalpy at 298.15 K (Hartree): -347.766479
Free energy at 298.15 K (Hartree): -347.805684
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1744.456822239
Atomization energy at 298.15 K (kcal/mol): -1755.8988213451
Atomization enthalpy at 298.15 K (kcal/mol): -1765.975360867
Atomization free energy at 298.15 K (kcal/mol): -1623.781821467