Molecule SMILES: CCCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.85752, 0.62175, 0.58525
Dipole moment mu (Debye): 4.1394
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1938.7085
Zero-point vibrational energy (Hartree): 0.181531
Internal energy at 0 K (Hartree): -424.269259
Internal energy at 298.15 K (Hartree): -424.259544
Enthalpy at 298.15 K (Hartree): -424.2586
Free energy at 298.15 K (Hartree): -424.3051
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -2013.9405622891
Atomization energy at 298.15 K (kcal/mol): -2026.5083125411
Atomization enthalpy at 298.15 K (kcal/mol): -2038.363212569
Atomization free energy at 298.15 K (kcal/mol): -1873.5492287371