Molecule SMILES: CC1CC2(CO2)CCO1
Rotational constants A, B, C (GHz): 2.82402, 1.29909, 1.00959
Dipole moment mu (Debye): 1.5941
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1234.4894
Zero-point vibrational energy (Hartree): 0.18311
Internal energy at 0 K (Hartree): -424.224006
Internal energy at 298.15 K (Hartree): -424.21558
Enthalpy at 298.15 K (Hartree): -424.214636
Free energy at 298.15 K (Hartree): -424.256764
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1985.543897512
Atomization energy at 298.15 K (kcal/mol): -1998.9205068651
Atomization enthalpy at 298.15 K (kcal/mol): -2010.775406893
Atomization free energy at 298.15 K (kcal/mol): -1843.217953713