Molecule SMILES: O=C1CCOC2CC1C2
Rotational constants A, B, C (GHz): 2.54547, 1.74082, 1.28112
Dipole moment mu (Debye): 1.9487
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1019.6
Zero-point vibrational energy (Hartree): 0.16143
Internal energy at 0 K (Hartree): -423.0321
Internal energy at 298.15 K (Hartree): -423.024728
Enthalpy at 298.15 K (Hartree): -423.023784
Free energy at 298.15 K (Hartree): -423.063808
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1865.4637752721
Atomization energy at 298.15 K (kcal/mol): -1877.724673623
Atomization enthalpy at 298.15 K (kcal/mol): -1888.393581641
Atomization free energy at 298.15 K (kcal/mol): -1735.8499087951