Molecule SMILES: C1CC2CCCOC2C1
Rotational constants A, B, C (GHz): 3.01489, 1.40053, 1.02829
Dipole moment mu (Debye): 1.2178
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1222.0307
Zero-point vibrational energy (Hartree): 0.210117
Internal energy at 0 K (Hartree): -388.320778
Internal energy at 298.15 K (Hartree): -388.312928
Enthalpy at 298.15 K (Hartree): -388.311984
Free energy at 298.15 K (Hartree): -388.353108
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -2182.6024313091
Atomization energy at 298.15 K (kcal/mol): -2198.1182188431
Atomization enthalpy at 298.15 K (kcal/mol): -2211.159110881
Atomization free energy at 298.15 K (kcal/mol): -2026.8929755581