Molecule SMILES: CCC1(O)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.59627, 1.49615, 1.16659
Dipole moment mu (Debye): 1.2437
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1142.2959
Zero-point vibrational energy (Hartree): 0.181254
Internal energy at 0 K (Hartree): -387.004141
Internal energy at 298.15 K (Hartree): -386.99532
Enthalpy at 298.15 K (Hartree): -386.994376
Free energy at 298.15 K (Hartree): -387.037613
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1984.2524839901
Atomization energy at 298.15 K (kcal/mol): -1997.381854797
Atomization enthalpy at 298.15 K (kcal/mol): -2009.236754825
Atomization free energy at 298.15 K (kcal/mol): -1842.630605289