Molecule SMILES: OC1CC2CCC2C1O
Rotational constants A, B, C (GHz): 2.26764, 1.7075, 1.39693
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1041.1099
Zero-point vibrational energy (Hartree): 0.184649
Internal energy at 0 K (Hartree): -424.22326
Internal energy at 298.15 K (Hartree): -424.215082
Enthalpy at 298.15 K (Hartree): -424.214138
Free energy at 298.15 K (Hartree): -424.255656
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1985.0757757981
Atomization energy at 298.15 K (kcal/mol): -1998.6080073831
Atomization enthalpy at 298.15 K (kcal/mol): -2010.462907411
Atomization free energy at 298.15 K (kcal/mol): -1842.522673741