Molecule SMILES: O=C1CC2CC11COC21
Rotational constants A, B, C (GHz): 2.39268, 2.17836, 1.58405
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 890.9524
Zero-point vibrational energy (Hartree): 0.137053
Internal energy at 0 K (Hartree): -421.735888
Internal energy at 298.15 K (Hartree): -421.729209
Enthalpy at 298.15 K (Hartree): -421.728265
Free energy at 298.15 K (Hartree): -421.766669
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1679.9306992781
Atomization energy at 298.15 K (kcal/mol): -1690.8493558781
Atomization enthalpy at 298.15 K (kcal/mol): -1700.332271886
Atomization free energy at 298.15 K (kcal/mol): -1563.1060937301