Molecule SMILES: C1C2C3C2C2(COC2)C13
Rotational constants A, B, C (GHz): 3.93316, 1.40094, 1.29272
Dipole moment mu (Debye): 2.1928
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1026.2458
Zero-point vibrational energy (Hartree): 0.16078
Internal energy at 0 K (Hartree): -385.810685
Internal energy at 298.15 K (Hartree): -385.803639
Enthalpy at 298.15 K (Hartree): -385.802695
Free energy at 298.15 K (Hartree): -385.842394
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1863.1997228
Atomization energy at 298.15 K (kcal/mol): -1875.6658165941
Atomization enthalpy at 298.15 K (kcal/mol): -1886.334724612
Atomization free energy at 298.15 K (kcal/mol): -1733.8425075041