Molecule SMILES: COCC1CC2CCC12
Rotational constants A, B, C (GHz): 3.90948, 0.86697, 0.8136
Dipole moment mu (Debye): 0.9077
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1534.9362
Zero-point vibrational energy (Hartree): 0.206064
Internal energy at 0 K (Hartree): -388.250723
Internal energy at 298.15 K (Hartree): -388.241441
Enthalpy at 298.15 K (Hartree): -388.240496
Free energy at 298.15 K (Hartree): -388.285748
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -2138.642288314
Atomization energy at 298.15 K (kcal/mol): -2153.2594829601
Atomization enthalpy at 298.15 K (kcal/mol): -2166.299747489
Atomization free energy at 298.15 K (kcal/mol): -1984.6239693181