Molecule SMILES: C1C2COC3CCC3C12
Rotational constants A, B, C (GHz): 2.83975, 1.7199, 1.30167
Dipole moment mu (Debye): 1.2494
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1039.2821
Zero-point vibrational energy (Hartree): 0.18582
Internal energy at 0 K (Hartree): -387.073071
Internal energy at 298.15 K (Hartree): -387.065804
Enthalpy at 298.15 K (Hartree): -387.06486
Free energy at 298.15 K (Hartree): -387.104643
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -2027.5066793601
Atomization energy at 298.15 K (kcal/mol): -2041.611199153
Atomization enthalpy at 298.15 K (kcal/mol): -2053.466099181
Atomization free energy at 298.15 K (kcal/mol): -1884.692533559