Molecule SMILES: O=C1CC2OC2CC1=O
Rotational constants A, B, C (GHz): 2.59055, 1.74883, 1.20372
Dipole moment mu (Debye): 5.1488
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 994.915
Zero-point vibrational energy (Hartree): 0.112173
Internal energy at 0 K (Hartree): -457.778333
Internal energy at 298.15 K (Hartree): -457.770821
Enthalpy at 298.15 K (Hartree): -457.769876
Free energy at 298.15 K (Hartree): -457.811302
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1570.2320859341
Atomization energy at 298.15 K (kcal/mol): -1578.8502945401
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1465910291
Atomization free energy at 298.15 K (kcal/mol): -1467.895408178