Molecule SMILES: CCC1(CC(=O)C1)OC
Rotational constants A, B, C (GHz): 2.51519, 1.18315, 0.96352
Dipole moment mu (Debye): 3.1066
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1311.5936
Zero-point vibrational energy (Hartree): 0.179182
Internal energy at 0 K (Hartree): -424.230568
Internal energy at 298.15 K (Hartree): -424.22063
Enthalpy at 298.15 K (Hartree): -424.219685
Free energy at 298.15 K (Hartree): -424.265501
Heat capacity at 298.15 K (cal/mol K): 36.791
Atomization energy at 0 K (kcal/mol): -1989.6616115701
Atomization energy at 298.15 K (kcal/mol): -2002.0894273151
Atomization enthalpy at 298.15 K (kcal/mol): -2013.9436998341
Atomization free energy at 298.15 K (kcal/mol): -1848.700499846