Molecule SMILES: CCC1COCC2CC12
Rotational constants A, B, C (GHz): 2.81223, 1.24299, 0.95813
Dipole moment mu (Debye): 1.29
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1317.6182
Zero-point vibrational energy (Hartree): 0.207768
Internal energy at 0 K (Hartree): -388.285711
Internal energy at 298.15 K (Hartree): -388.276931
Enthalpy at 298.15 K (Hartree): -388.275987
Free energy at 298.15 K (Hartree): -388.319169
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -2160.597573206
Atomization energy at 298.15 K (kcal/mol): -2175.52977737
Atomization enthalpy at 298.15 K (kcal/mol): -2188.570669408
Atomization free energy at 298.15 K (kcal/mol): -2005.595947607