Molecule SMILES: C1C2(CCC2)C11CCO1
Rotational constants A, B, C (GHz): 3.12982, 1.20023, 1.18711
Dipole moment mu (Debye): 1.5452
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1190.458
Zero-point vibrational energy (Hartree): 0.182556
Internal energy at 0 K (Hartree): -387.043056
Internal energy at 298.15 K (Hartree): -387.034561
Enthalpy at 298.15 K (Hartree): -387.033617
Free energy at 298.15 K (Hartree): -387.076666
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -2008.671996725
Atomization energy at 298.15 K (kcal/mol): -2022.0059354661
Atomization enthalpy at 298.15 K (kcal/mol): -2033.860835494
Atomization free energy at 298.15 K (kcal/mol): -1867.1367142661