Molecule SMILES: CC1CC2C3C(O)C2C13
Rotational constants A, B, C (GHz): 4.2133, 1.17638, 1.0935
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1185.1093
Zero-point vibrational energy (Hartree): 0.184263
Internal energy at 0 K (Hartree): -387.057407
Internal energy at 298.15 K (Hartree): -387.049578
Enthalpy at 298.15 K (Hartree): -387.048634
Free energy at 298.15 K (Hartree): -387.089316
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -2017.6773783841
Atomization energy at 298.15 K (kcal/mol): -2031.4292381191
Atomization enthalpy at 298.15 K (kcal/mol): -2043.284138147
Atomization free energy at 298.15 K (kcal/mol): -1875.0747031161