Molecule SMILES: CCC(O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.29136, 1.07657, 1.00148
Dipole moment mu (Debye): 2.4184
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1388.7373
Zero-point vibrational energy (Hartree): 0.202809
Internal energy at 0 K (Hartree): -425.410861
Internal energy at 298.15 K (Hartree): -425.399939
Enthalpy at 298.15 K (Hartree): -425.398994
Free energy at 298.15 K (Hartree): -425.446403
Heat capacity at 298.15 K (cal/mol K): 40.729
Atomization energy at 0 K (kcal/mol): -2102.4544717931
Atomization energy at 298.15 K (kcal/mol): -2116.0419241701
Atomization enthalpy at 298.15 K (kcal/mol): -2129.082188699
Atomization free energy at 298.15 K (kcal/mol): -1948.504551278