Molecule SMILES: C1C2C3OC4CC3C2C14
Rotational constants A, B, C (GHz): 2.94976, 2.17009, 2.10193
Dipole moment mu (Debye): 1.4229
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 806.6633
Zero-point vibrational energy (Hartree): 0.164471
Internal energy at 0 K (Hartree): -385.874545
Internal energy at 298.15 K (Hartree): -385.869104
Enthalpy at 298.15 K (Hartree): -385.86816
Free energy at 298.15 K (Hartree): -385.903898
Heat capacity at 298.15 K (cal/mol K): 25.144
Atomization energy at 0 K (kcal/mol): -1903.2724475401
Atomization energy at 298.15 K (kcal/mol): -1916.745693279
Atomization enthalpy at 298.15 K (kcal/mol): -1927.414601297
Atomization free energy at 298.15 K (kcal/mol): -1772.43682104