Molecule SMILES: OCCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.85842, 0.88157, 0.81272
Dipole moment mu (Debye): 1.3057
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1503.2559
Zero-point vibrational energy (Hartree): 0.207149
Internal energy at 0 K (Hartree): -388.29338
Internal energy at 298.15 K (Hartree): -388.28419
Enthalpy at 298.15 K (Hartree): -388.283246
Free energy at 298.15 K (Hartree): -388.327556
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -2165.4099397271
Atomization energy at 298.15 K (kcal/mol): -2180.0848652011
Atomization enthalpy at 298.15 K (kcal/mol): -2193.125757239
Atomization free energy at 298.15 K (kcal/mol): -2010.85886559