Molecule SMILES: CC1(O)C2CC3C2CC13
Rotational constants A, B, C (GHz): 2.56674, 1.97334, 1.52884
Dipole moment mu (Debye): 1.2841
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 964.0565
Zero-point vibrational energy (Hartree): 0.184186
Internal energy at 0 K (Hartree): -387.056547
Internal energy at 298.15 K (Hartree): -387.049037
Enthalpy at 298.15 K (Hartree): -387.048093
Free energy at 298.15 K (Hartree): -387.087713
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -2017.1377206441
Atomization energy at 298.15 K (kcal/mol): -2031.08975575
Atomization enthalpy at 298.15 K (kcal/mol): -2042.944655778
Atomization free energy at 298.15 K (kcal/mol): -1874.068806189