Molecule SMILES: O=C1CC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.81088, 1.88166, 1.64195
Dipole moment mu (Debye): 3.2448
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 880.6018
Zero-point vibrational energy (Hartree): 0.138334
Internal energy at 0 K (Hartree): -421.812883
Internal energy at 298.15 K (Hartree): -421.806499
Enthalpy at 298.15 K (Hartree): -421.805555
Free energy at 298.15 K (Hartree): -421.843556
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1728.2457547331
Atomization energy at 298.15 K (kcal/mol): -1739.3495264881
Atomization enthalpy at 298.15 K (kcal/mol): -1748.832442496
Atomization free energy at 298.15 K (kcal/mol): -1611.353378213