Molecule SMILES: CC(O)C1CCCC1C
Rotational constants A, B, C (GHz): 2.47444, 1.22071, 0.95204
Dipole moment mu (Debye): 1.2989
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1369.7901
Zero-point vibrational energy (Hartree): 0.229415
Internal energy at 0 K (Hartree): -389.513516
Internal energy at 298.15 K (Hartree): -389.503359
Enthalpy at 298.15 K (Hartree): -389.502414
Free energy at 298.15 K (Hartree): -389.548285
Heat capacity at 298.15 K (cal/mol K): 38.916
Atomization energy at 0 K (kcal/mol): -2303.204641037
Atomization energy at 298.15 K (kcal/mol): -2319.049870796
Atomization enthalpy at 298.15 K (kcal/mol): -2333.276127335
Atomization free energy at 298.15 K (kcal/mol): -2135.654717965