Molecule SMILES: C1CC2CCOC2C1
Rotational constants A, B, C (GHz): 3.565, 2.02625, 1.54514
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 886.4057
Zero-point vibrational energy (Hartree): 0.181097
Internal energy at 0 K (Hartree): -349.031993
Internal energy at 298.15 K (Hartree): -349.025215
Enthalpy at 298.15 K (Hartree): -349.024271
Free energy at 298.15 K (Hartree): -349.063055
Heat capacity at 298.15 K (cal/mol K): 27.175
Atomization energy at 0 K (kcal/mol): -1905.5779156061
Atomization energy at 298.15 K (kcal/mol): -1919.1001070471
Atomization enthalpy at 298.15 K (kcal/mol): -1930.362638579
Atomization free energy at 298.15 K (kcal/mol): -1771.5708586201