Molecule SMILES: CCC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.11746, 1.03173, 0.82255
Dipole moment mu (Debye): 3.04
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1428.897
Zero-point vibrational energy (Hartree): 0.182442
Internal energy at 0 K (Hartree): -424.254268
Internal energy at 298.15 K (Hartree): -424.245073
Enthalpy at 298.15 K (Hartree): -424.244129
Free energy at 298.15 K (Hartree): -424.288668
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -2004.5335748701
Atomization energy at 298.15 K (kcal/mol): -2017.427629802
Atomization enthalpy at 298.15 K (kcal/mol): -2029.28252983
Atomization free energy at 298.15 K (kcal/mol): -1863.238000849