Molecule SMILES: CC(O)C1CCC11CO1
Rotational constants A, B, C (GHz): 2.43743, 1.37604, 0.97957
Dipole moment mu (Debye): 2.0158
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1258.1971
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -424.196013
Internal energy at 298.15 K (Hartree): -424.186544
Enthalpy at 298.15 K (Hartree): -424.1856
Free energy at 298.15 K (Hartree): -424.23026
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1967.9780380751
Atomization energy at 298.15 K (kcal/mol): -1980.7001555411
Atomization enthalpy at 298.15 K (kcal/mol): -1992.555055569
Atomization free energy at 298.15 K (kcal/mol): -1826.586455177