Molecule SMILES: CC(O)C1C2CCCC12
Rotational constants A, B, C (GHz): 2.62219, 1.25964, 1.14521
Dipole moment mu (Debye): 1.4064
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1234.3795
Zero-point vibrational energy (Hartree): 0.207194
Internal energy at 0 K (Hartree): -388.291824
Internal energy at 298.15 K (Hartree): -388.282623
Enthalpy at 298.15 K (Hartree): -388.281679
Free energy at 298.15 K (Hartree): -388.326077
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -2164.4335357231
Atomization energy at 298.15 K (kcal/mol): -2179.101558598
Atomization enthalpy at 298.15 K (kcal/mol): -2192.142450636
Atomization free energy at 298.15 K (kcal/mol): -2009.930779779