Molecule SMILES: C1C2C3CC4OC1C4C23
Rotational constants A, B, C (GHz): 2.64192, 2.3332, 1.7664
Dipole moment mu (Debye): 1.7537
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 852.3172
Zero-point vibrational energy (Hartree): 0.164042
Internal energy at 0 K (Hartree): -385.888833
Internal energy at 298.15 K (Hartree): -385.882918
Enthalpy at 298.15 K (Hartree): -385.881974
Free energy at 298.15 K (Hartree): -385.918799
Heat capacity at 298.15 K (cal/mol K): 26.011
Atomization energy at 0 K (kcal/mol): -1912.238296132
Atomization energy at 298.15 K (kcal/mol): -1925.4141026051
Atomization enthalpy at 298.15 K (kcal/mol): -1936.083010623
Atomization free energy at 298.15 K (kcal/mol): -1781.787332649