Molecule SMILES: CC1(O)C2C3CC1OC23
Rotational constants A, B, C (GHz): 2.75322, 1.866, 1.6397
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 915.1131
Zero-point vibrational energy (Hartree): 0.161103
Internal energy at 0 K (Hartree): -423.027285
Internal energy at 298.15 K (Hartree): -423.020138
Enthalpy at 298.15 K (Hartree): -423.019194
Free energy at 298.15 K (Hartree): -423.05824
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1862.4423194371
Atomization energy at 298.15 K (kcal/mol): -1874.844407313
Atomization enthalpy at 298.15 K (kcal/mol): -1885.513315331
Atomization free energy at 298.15 K (kcal/mol): -1732.355938683