Molecule SMILES: CC(O)C1CCC1O
Rotational constants A, B, C (GHz): 3.16458, 1.54341, 1.20974
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1063.6943
Zero-point vibrational energy (Hartree): 0.175715
Internal energy at 0 K (Hartree): -386.12433
Internal energy at 298.15 K (Hartree): -386.115247
Enthalpy at 298.15 K (Hartree): -386.114303
Free energy at 298.15 K (Hartree): -386.157737
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -1826.844361376
Atomization energy at 298.15 K (kcal/mol): -1838.919517063
Atomization enthalpy at 298.15 K (kcal/mol): -1850.182048595
Atomization free energy at 298.15 K (kcal/mol): -1694.052789323