Molecule SMILES: COC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.26831, 1.40751, 1.40106
Dipole moment mu (Debye): 1.02
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 958.8908
Zero-point vibrational energy (Hartree): 0.154164
Internal energy at 0 K (Hartree): -347.714489
Internal energy at 298.15 K (Hartree): -347.707508
Enthalpy at 298.15 K (Hartree): -347.706564
Free energy at 298.15 K (Hartree): -347.745809
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1706.6839179841
Atomization energy at 298.15 K (kcal/mol): -1718.30161961
Atomization enthalpy at 298.15 K (kcal/mol): -1728.378159132
Atomization free energy at 298.15 K (kcal/mol): -1586.209720092