Molecule SMILES: O=C1CCC2CC2OC1
Rotational constants A, B, C (GHz): 3.16436, 1.37097, 1.04482
Dipole moment mu (Debye): 3.067
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1145.9041
Zero-point vibrational energy (Hartree): 0.160345
Internal energy at 0 K (Hartree): -423.029422
Internal energy at 298.15 K (Hartree): -423.021558
Enthalpy at 298.15 K (Hartree): -423.020614
Free energy at 298.15 K (Hartree): -423.062093
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1863.7833061701
Atomization energy at 298.15 K (kcal/mol): -1875.7354700931
Atomization enthalpy at 298.15 K (kcal/mol): -1886.404378111
Atomization free energy at 298.15 K (kcal/mol): -1734.7737308601