Molecule SMILES: CC(C)(O)C1CC1O
Rotational constants A, B, C (GHz): 3.04666, 1.63741, 1.4636
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 979.3098
Zero-point vibrational energy (Hartree): 0.174892
Internal energy at 0 K (Hartree): -386.1248
Internal energy at 298.15 K (Hartree): -386.115702
Enthalpy at 298.15 K (Hartree): -386.114758
Free energy at 298.15 K (Hartree): -386.157562
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1827.1392906061
Atomization energy at 298.15 K (kcal/mol): -1839.205033658
Atomization enthalpy at 298.15 K (kcal/mol): -1850.46756519
Atomization free energy at 298.15 K (kcal/mol): -1693.942975248