Molecule SMILES: O=CC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.53132, 1.69798, 1.40076
Dipole moment mu (Debye): 3.0811
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 854.4334
Zero-point vibrational energy (Hartree): 0.107078
Internal energy at 0 K (Hartree): -382.527785
Internal energy at 298.15 K (Hartree): -382.521187
Enthalpy at 298.15 K (Hartree): -382.520243
Free energy at 298.15 K (Hartree): -382.55902
Heat capacity at 298.15 K (cal/mol K): 24.492
Atomization energy at 0 K (kcal/mol): -1453.5348647131
Atomization energy at 298.15 K (kcal/mol): -1461.8380638011
Atomization enthalpy at 298.15 K (kcal/mol): -1469.542619303
Atomization free energy at 298.15 K (kcal/mol): -1359.493228428