Molecule SMILES: OC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 5.20216, 1.73105, 1.56481
Dipole moment mu (Debye): 1.6751
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 854.921
Zero-point vibrational energy (Hartree): 0.156419
Internal energy at 0 K (Hartree): -347.7672
Internal energy at 298.15 K (Hartree): -347.760817
Enthalpy at 298.15 K (Hartree): -347.759872
Free energy at 298.15 K (Hartree): -347.797319
Heat capacity at 298.15 K (cal/mol K): 26.309
Atomization energy at 0 K (kcal/mol): -1739.760544883
Atomization energy at 298.15 K (kcal/mol): -1751.753496891
Atomization enthalpy at 298.15 K (kcal/mol): -1761.8294089039
Atomization free energy at 298.15 K (kcal/mol): -1618.5327086821