Molecule SMILES: CC1(O)C2C3CC2C13
Rotational constants A, B, C (GHz): 4.47184, 1.89717, 1.61903
Dipole moment mu (Debye): 1.3619
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 845.4109
Zero-point vibrational energy (Hartree): 0.153422
Internal energy at 0 K (Hartree): -347.729652
Internal energy at 298.15 K (Hartree): -347.722608
Enthalpy at 298.15 K (Hartree): -347.721664
Free energy at 298.15 K (Hartree): -347.760226
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1716.198836951
Atomization energy at 298.15 K (kcal/mol): -1727.77700551
Atomization enthalpy at 298.15 K (kcal/mol): -1737.853545032
Atomization free energy at 298.15 K (kcal/mol): -1595.256517345