Molecule SMILES: C1C2CCOC3CC2C13
Rotational constants A, B, C (GHz): 2.35118, 2.08648, 1.71372
Dipole moment mu (Debye): 1.2724
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 931.2664
Zero-point vibrational energy (Hartree): 0.186682
Internal energy at 0 K (Hartree): -387.057868
Internal energy at 298.15 K (Hartree): -387.051037
Enthalpy at 298.15 K (Hartree): -387.050093
Free energy at 298.15 K (Hartree): -387.088653
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -2017.966660033
Atomization energy at 298.15 K (kcal/mol): -2032.3447737501
Atomization enthalpy at 298.15 K (kcal/mol): -2044.199673778
Atomization free energy at 298.15 K (kcal/mol): -1874.6586646491