Molecule SMILES: CCC1CC(=O)OC1C
Rotational constants A, B, C (GHz): 2.52247, 1.19645, 0.89522
Dipole moment mu (Debye): 4.5837
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1353.5292
Zero-point vibrational energy (Hartree): 0.182512
Internal energy at 0 K (Hartree): -424.289948
Internal energy at 298.15 K (Hartree): -424.280698
Enthalpy at 298.15 K (Hartree): -424.279754
Free energy at 298.15 K (Hartree): -424.324075
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -2026.9230959901
Atomization energy at 298.15 K (kcal/mol): -2039.782637927
Atomization enthalpy at 298.15 K (kcal/mol): -2051.6375379551
Atomization free energy at 298.15 K (kcal/mol): -1885.4562120121