Molecule SMILES: OC1C2CCC1C1OC21
Rotational constants A, B, C (GHz): 2.76797, 1.73913, 1.59292
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 930.5319
Zero-point vibrational energy (Hartree): 0.16235
Internal energy at 0 K (Hartree): -423.016191
Internal energy at 298.15 K (Hartree): -423.009247
Enthalpy at 298.15 K (Hartree): -423.008303
Free energy at 298.15 K (Hartree): -423.047024
Heat capacity at 298.15 K (cal/mol K): 29.162
Atomization energy at 0 K (kcal/mol): -1855.4807345911
Atomization energy at 298.15 K (kcal/mol): -1868.0102067941
Atomization enthalpy at 298.15 K (kcal/mol): -1878.679114812
Atomization free energy at 298.15 K (kcal/mol): -1725.3177977391