Molecule SMILES: C1CCC2(CC2)OCC1
Rotational constants A, B, C (GHz): 2.46736, 1.519, 1.16857
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1170.7905
Zero-point vibrational energy (Hartree): 0.207803
Internal energy at 0 K (Hartree): -388.285122
Internal energy at 298.15 K (Hartree): -388.276616
Enthalpy at 298.15 K (Hartree): -388.275672
Free energy at 298.15 K (Hartree): -388.317943
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -2160.2279704051
Atomization energy at 298.15 K (kcal/mol): -2175.3321120351
Atomization enthalpy at 298.15 K (kcal/mol): -2188.373004073
Atomization free energy at 298.15 K (kcal/mol): -2004.8266215731