Molecule SMILES: O=C1CC2CCOC2C1
Rotational constants A, B, C (GHz): 3.48556, 1.302, 1.11837
Dipole moment mu (Debye): 3.4813
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1120.5454
Zero-point vibrational energy (Hartree): 0.16114
Internal energy at 0 K (Hartree): -423.069593
Internal energy at 298.15 K (Hartree): -423.061857
Enthalpy at 298.15 K (Hartree): -423.060913
Free energy at 298.15 K (Hartree): -423.103014
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1888.9909702091
Atomization energy at 298.15 K (kcal/mol): -1901.0234552841
Atomization enthalpy at 298.15 K (kcal/mol): -1911.692363302
Atomization free energy at 298.15 K (kcal/mol): -1760.452026649