Molecule SMILES: C1CC2C3C4OC3C24O1
Rotational constants A, B, C (GHz): 3.856, 1.63184, 1.39665
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 932.0378
Zero-point vibrational energy (Hartree): 0.137028
Internal energy at 0 K (Hartree): -421.705024
Internal energy at 298.15 K (Hartree): -421.698618
Enthalpy at 298.15 K (Hartree): -421.697674
Free energy at 298.15 K (Hartree): -421.735716
Heat capacity at 298.15 K (cal/mol K): 26.478
Atomization energy at 0 K (kcal/mol): -1660.5632615021
Atomization energy at 298.15 K (kcal/mol): -1671.6532280591
Atomization enthalpy at 298.15 K (kcal/mol): -1681.136144067
Atomization free energy at 298.15 K (kcal/mol): -1543.6828076531