Molecule SMILES: CC(O)C1CCCC1O
Rotational constants A, B, C (GHz): 2.43363, 1.30846, 0.93264
Dipole moment mu (Debye): 2.6275
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1323.461
Zero-point vibrational energy (Hartree): 0.206645
Internal energy at 0 K (Hartree): -425.444994
Internal energy at 298.15 K (Hartree): -425.435512
Enthalpy at 298.15 K (Hartree): -425.434567
Free energy at 298.15 K (Hartree): -425.479276
Heat capacity at 298.15 K (cal/mol K): 36.842
Atomization energy at 0 K (kcal/mol): -2123.8732364901
Atomization energy at 298.15 K (kcal/mol): -2138.3643018271
Atomization enthalpy at 298.15 K (kcal/mol): -2151.404566356
Atomization free energy at 298.15 K (kcal/mol): -1969.1326546351