Molecule SMILES: OC1COC2CC2C1O
Rotational constants A, B, C (GHz): 2.22475, 1.8818, 1.34762
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1002.7375
Zero-point vibrational energy (Hartree): 0.160913
Internal energy at 0 K (Hartree): -460.142885
Internal energy at 298.15 K (Hartree): -460.135048
Enthalpy at 298.15 K (Hartree): -460.134103
Free energy at 298.15 K (Hartree): -460.174863
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1798.3065070741
Atomization energy at 298.15 K (kcal/mol): -1810.274986231
Atomization enthalpy at 298.15 K (kcal/mol): -1820.94326674
Atomization free energy at 298.15 K (kcal/mol): -1668.606044355