Molecule SMILES: OC1CC11CC2CC2O1
Rotational constants A, B, C (GHz): 3.0914, 1.40468, 1.26193
Dipole moment mu (Debye): 0.9643
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1067.422
Zero-point vibrational energy (Hartree): 0.159408
Internal energy at 0 K (Hartree): -422.991296
Internal energy at 298.15 K (Hartree): -422.983424
Enthalpy at 298.15 K (Hartree): -422.98248
Free energy at 298.15 K (Hartree): -423.023433
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1839.858898036
Atomization energy at 298.15 K (kcal/mol): -1851.806041887
Atomization enthalpy at 298.15 K (kcal/mol): -1862.474949905
Atomization free energy at 298.15 K (kcal/mol): -1710.51423292