Molecule SMILES: CC(O)C1CCCO1
Rotational constants A, B, C (GHz): 3.8994, 1.41002, 1.33509
Dipole moment mu (Debye): 1.8974
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1035.4721
Zero-point vibrational energy (Hartree): 0.177753
Internal energy at 0 K (Hartree): -386.154154
Internal energy at 298.15 K (Hartree): -386.145733
Enthalpy at 298.15 K (Hartree): -386.144789
Free energy at 298.15 K (Hartree): -386.187354
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1845.5591897921
Atomization energy at 298.15 K (kcal/mol): -1858.049756437
Atomization enthalpy at 298.15 K (kcal/mol): -1869.312287969
Atomization free energy at 298.15 K (kcal/mol): -1712.637723376