Molecule SMILES: CC1CCC2OCC12C
Rotational constants A, B, C (GHz): 2.03855, 1.76675, 1.35073
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1112.6319
Zero-point vibrational energy (Hartree): 0.206621
Internal energy at 0 K (Hartree): -388.301381
Internal energy at 298.15 K (Hartree): -388.292539
Enthalpy at 298.15 K (Hartree): -388.291595
Free energy at 298.15 K (Hartree): -388.334311
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -2170.430639236
Atomization energy at 298.15 K (kcal/mol): -2185.323937842
Atomization enthalpy at 298.15 K (kcal/mol): -2198.36482988
Atomization free energy at 298.15 K (kcal/mol): -2015.0976888851