Molecule SMILES: O=C1CC2CCC1CO2
Rotational constants A, B, C (GHz): 2.49734, 1.65439, 1.61847
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 962.2901
Zero-point vibrational energy (Hartree): 0.162237
Internal energy at 0 K (Hartree): -423.065178
Internal energy at 298.15 K (Hartree): -423.057847
Enthalpy at 298.15 K (Hartree): -423.056903
Free energy at 298.15 K (Hartree): -423.097216
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1886.2205179741
Atomization energy at 298.15 K (kcal/mol): -1898.5071441941
Atomization enthalpy at 298.15 K (kcal/mol): -1909.176052212
Atomization free energy at 298.15 K (kcal/mol): -1756.8137294671