Molecule SMILES: OC1C2C3CC(O)C2C13
Rotational constants A, B, C (GHz): 4.27116, 1.20523, 1.12335
Dipole moment mu (Debye): 1.9203
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1118.5628
Zero-point vibrational energy (Hartree): 0.160754
Internal energy at 0 K (Hartree): -422.98198
Internal energy at 298.15 K (Hartree): -422.974424
Enthalpy at 298.15 K (Hartree): -422.973479
Free energy at 298.15 K (Hartree): -423.013696
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1834.0130241921
Atomization energy at 298.15 K (kcal/mol): -1846.158460887
Atomization enthalpy at 298.15 K (kcal/mol): -1856.826741396
Atomization free energy at 298.15 K (kcal/mol): -1704.4041777871