Molecule SMILES: CC1OC2CCC(O)C12
Rotational constants A, B, C (GHz): 2.0169, 1.98071, 1.26578
Dipole moment mu (Debye): 2.2552
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1073.5799
Zero-point vibrational energy (Hartree): 0.183728
Internal energy at 0 K (Hartree): -424.225382
Internal energy at 298.15 K (Hartree): -424.21697
Enthalpy at 298.15 K (Hartree): -424.216026
Free energy at 298.15 K (Hartree): -424.257966
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1986.4073498961
Atomization energy at 298.15 K (kcal/mol): -1999.7927443751
Atomization enthalpy at 298.15 K (kcal/mol): -2011.647644403
Atomization free energy at 298.15 K (kcal/mol): -1843.9722195311