Molecule SMILES: CCC1C(C)COC1=O
Rotational constants A, B, C (GHz): 2.02552, 1.58369, 1.00252
Dipole moment mu (Debye): 4.2972
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1249.362
Zero-point vibrational energy (Hartree): 0.182853
Internal energy at 0 K (Hartree): -424.28512
Internal energy at 298.15 K (Hartree): -424.27578
Enthalpy at 298.15 K (Hartree): -424.274836
Free energy at 298.15 K (Hartree): -424.319403
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -2023.8934825381
Atomization energy at 298.15 K (kcal/mol): -2036.6965486651
Atomization enthalpy at 298.15 K (kcal/mol): -2048.551448693
Atomization free energy at 298.15 K (kcal/mol): -1882.5244899641