Molecule SMILES: CC(=O)C12CCC1OC2
Rotational constants A, B, C (GHz): 2.71134, 1.35322, 1.24718
Dipole moment mu (Debye): 2.7452
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1113.2733
Zero-point vibrational energy (Hartree): 0.157742
Internal energy at 0 K (Hartree): -423.009618
Internal energy at 298.15 K (Hartree): -423.000683
Enthalpy at 298.15 K (Hartree): -422.999739
Free energy at 298.15 K (Hartree): -423.044765
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1851.3561179341
Atomization energy at 298.15 K (kcal/mol): -1862.636219718
Atomization enthalpy at 298.15 K (kcal/mol): -1873.305127736
Atomization free energy at 298.15 K (kcal/mol): -1723.9002549081