Molecule SMILES: OC1CCC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.54352, 1.38305, 1.04224
Dipole moment mu (Debye): 2.5315
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1198.3698
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -424.224038
Internal energy at 298.15 K (Hartree): -424.215395
Enthalpy at 298.15 K (Hartree): -424.214451
Free energy at 298.15 K (Hartree): -424.256796
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1985.5639778001
Atomization energy at 298.15 K (kcal/mol): -1998.8044177001
Atomization enthalpy at 298.15 K (kcal/mol): -2010.659317728
Atomization free energy at 298.15 K (kcal/mol): -1843.2380340011