Molecule SMILES: OC12CC3C4CC1C2C34
Rotational constants A, B, C (GHz): 3.10588, 1.81312, 1.57955
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 913.1818
Zero-point vibrational energy (Hartree): 0.162437
Internal energy at 0 K (Hartree): -385.891687
Internal energy at 298.15 K (Hartree): -385.885076
Enthalpy at 298.15 K (Hartree): -385.884132
Free energy at 298.15 K (Hartree): -385.922076
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1914.029206818
Atomization energy at 298.15 K (kcal/mol): -1926.7682670271
Atomization enthalpy at 298.15 K (kcal/mol): -1937.437175045
Atomization free energy at 298.15 K (kcal/mol): -1783.843679642