Molecule SMILES: C1C2C1C13CC21COC3
Rotational constants A, B, C (GHz): 3.7062, 1.55292, 1.47534
Dipole moment mu (Debye): 1.6013
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 958.9865
Zero-point vibrational energy (Hartree): 0.161494
Internal energy at 0 K (Hartree): -385.810765
Internal energy at 298.15 K (Hartree): -385.803991
Enthalpy at 298.15 K (Hartree): -385.803046
Free energy at 298.15 K (Hartree): -385.841404
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1863.2499235201
Atomization energy at 298.15 K (kcal/mol): -1875.8866997621
Atomization enthalpy at 298.15 K (kcal/mol): -1886.554980271
Atomization free energy at 298.15 K (kcal/mol): -1733.2212735941