Molecule SMILES: COC1CCC(C)(C)C1
Rotational constants A, B, C (GHz): 3.07296, 1.04733, 0.98677
Dipole moment mu (Debye): 1.0652
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1394.4977
Zero-point vibrational energy (Hartree): 0.228378
Internal energy at 0 K (Hartree): -389.507416
Internal energy at 298.15 K (Hartree): -389.497251
Enthalpy at 298.15 K (Hartree): -389.496307
Free energy at 298.15 K (Hartree): -389.54209
Heat capacity at 298.15 K (cal/mol K): 38.954
Atomization energy at 0 K (kcal/mol): -2299.376836137
Atomization energy at 298.15 K (kcal/mol): -2315.2170458241
Atomization enthalpy at 298.15 K (kcal/mol): -2329.443929872
Atomization free energy at 298.15 K (kcal/mol): -2131.76729971