Molecule SMILES: CCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.48988, 1.55988, 1.21798
Dipole moment mu (Debye): 4.2683
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1030.014
Zero-point vibrational energy (Hartree): 0.154489
Internal energy at 0 K (Hartree): -385.002006
Internal energy at 298.15 K (Hartree): -384.994092
Enthalpy at 298.15 K (Hartree): -384.993148
Free energy at 298.15 K (Hartree): -385.034676
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1750.4275703741
Atomization energy at 298.15 K (kcal/mol): -1761.4591785941
Atomization enthalpy at 298.15 K (kcal/mol): -1771.535718116
Atomization free energy at 298.15 K (kcal/mol): -1630.5444859601