Molecule SMILES: CCC(C)(O)C1CC1C
Rotational constants A, B, C (GHz): 2.45976, 1.13844, 0.97778
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1399.3915
Zero-point vibrational energy (Hartree): 0.226535
Internal energy at 0 K (Hartree): -389.48743
Internal energy at 298.15 K (Hartree): -389.476415
Enthalpy at 298.15 K (Hartree): -389.47547
Free energy at 298.15 K (Hartree): -389.52309
Heat capacity at 298.15 K (cal/mol K): 41.837
Atomization energy at 0 K (kcal/mol): -2286.8354412631
Atomization energy at 298.15 K (kcal/mol): -2302.1422683
Atomization enthalpy at 298.15 K (kcal/mol): -2316.368524839
Atomization free energy at 298.15 K (kcal/mol): -2119.8446287101