Molecule SMILES: OC1C2CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.11578, 1.90391, 1.53399
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 998.5953
Zero-point vibrational energy (Hartree): 0.184936
Internal energy at 0 K (Hartree): -424.248231
Internal energy at 298.15 K (Hartree): -424.240133
Enthalpy at 298.15 K (Hartree): -424.239189
Free energy at 298.15 K (Hartree): -424.280092
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -2000.745303037
Atomization energy at 298.15 K (kcal/mol): -2014.3277353421
Atomization enthalpy at 298.15 K (kcal/mol): -2026.18263537
Atomization free energy at 298.15 K (kcal/mol): -1857.8564836651