Molecule SMILES: OC1CC2CCC1(O)C2
Rotational constants A, B, C (GHz): 2.17819, 1.82872, 1.49004
Dipole moment mu (Debye): 1.9965
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1010.4404
Zero-point vibrational energy (Hartree): 0.184986
Internal energy at 0 K (Hartree): -424.247091
Internal energy at 298.15 K (Hartree): -424.239056
Enthalpy at 298.15 K (Hartree): -424.238112
Free energy at 298.15 K (Hartree): -424.27902
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -2000.0299427771
Atomization energy at 298.15 K (kcal/mol): -2013.651908149
Atomization enthalpy at 298.15 K (kcal/mol): -2025.506808177
Atomization free energy at 298.15 K (kcal/mol): -1857.183794017