Molecule SMILES: CCC(O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.16638, 0.87475, 0.80718
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1558.087
Zero-point vibrational energy (Hartree): 0.202315
Internal energy at 0 K (Hartree): -425.416403
Internal energy at 298.15 K (Hartree): -425.405349
Enthalpy at 298.15 K (Hartree): -425.404405
Free energy at 298.15 K (Hartree): -425.452406
Heat capacity at 298.15 K (cal/mol K): 40.928
Atomization energy at 0 K (kcal/mol): -2105.9321266711
Atomization energy at 298.15 K (kcal/mol): -2119.43674786
Atomization enthalpy at 298.15 K (kcal/mol): -2132.477639898
Atomization free energy at 298.15 K (kcal/mol): -1952.271487805