Molecule SMILES: O=C1OC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.62635, 1.49425, 1.25733
Dipole moment mu (Debye): 5.4346
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 977.7115
Zero-point vibrational energy (Hartree): 0.115203
Internal energy at 0 K (Hartree): -457.831007
Internal energy at 298.15 K (Hartree): -457.824416
Enthalpy at 298.15 K (Hartree): -457.823472
Free energy at 298.15 K (Hartree): -457.862508
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1603.2854950001
Atomization energy at 298.15 K (kcal/mol): -1612.4816393951
Atomization enthalpy at 298.15 K (kcal/mol): -1620.778563393
Atomization free energy at 298.15 K (kcal/mol): -1500.027634032