Molecule SMILES: CCC1OC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.73759, 1.1935, 0.98129
Dipole moment mu (Debye): 0.5111
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1306.7829
Zero-point vibrational energy (Hartree): 0.180797
Internal energy at 0 K (Hartree): -424.196147
Internal energy at 298.15 K (Hartree): -424.186613
Enthalpy at 298.15 K (Hartree): -424.185669
Free energy at 298.15 K (Hartree): -424.230873
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1968.0621242811
Atomization energy at 298.15 K (kcal/mol): -1980.7434536621
Atomization enthalpy at 298.15 K (kcal/mol): -1992.59835369
Atomization free energy at 298.15 K (kcal/mol): -1826.971118194