Molecule SMILES: CCC(O)C1CCC1
Rotational constants A, B, C (GHz): 4.13742, 1.14457, 0.9597
Dipole moment mu (Debye): 1.4584
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1286.8683
Zero-point vibrational energy (Hartree): 0.199718
Internal energy at 0 K (Hartree): -350.199929
Internal energy at 298.15 K (Hartree): -350.190618
Enthalpy at 298.15 K (Hartree): -350.189674
Free energy at 298.15 K (Hartree): -350.234026
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -2010.616647116
Atomization energy at 298.15 K (kcal/mol): -2024.326463748
Atomization enthalpy at 298.15 K (kcal/mol): -2036.77498729
Atomization free energy at 298.15 K (kcal/mol): -1865.143118173