Molecule SMILES: CC1(O)CCC1CCO
Rotational constants A, B, C (GHz): 2.8634, 0.85525, 0.78491
Dipole moment mu (Debye): 1.2569
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1573.9742
Zero-point vibrational energy (Hartree): 0.203672
Internal energy at 0 K (Hartree): -425.415531
Internal energy at 298.15 K (Hartree): -425.405
Enthalpy at 298.15 K (Hartree): -425.404055
Free energy at 298.15 K (Hartree): -425.45111
Heat capacity at 298.15 K (cal/mol K): 39.225
Atomization energy at 0 K (kcal/mol): -2105.3849388231
Atomization energy at 298.15 K (kcal/mol): -2119.217747219
Atomization enthalpy at 298.15 K (kcal/mol): -2132.258011748
Atomization free energy at 298.15 K (kcal/mol): -1951.4582361411