Molecule SMILES: CC1CC2CC3(O)C2C13
Rotational constants A, B, C (GHz): 2.57232, 1.63285, 1.33933
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1059.2634
Zero-point vibrational energy (Hartree): 0.184124
Internal energy at 0 K (Hartree): -387.073976
Internal energy at 298.15 K (Hartree): -387.06607
Enthalpy at 298.15 K (Hartree): -387.065125
Free energy at 298.15 K (Hartree): -387.105788
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -2028.0745750051
Atomization energy at 298.15 K (kcal/mol): -2041.7781165471
Atomization enthalpy at 298.15 K (kcal/mol): -2053.632389066
Atomization free energy at 298.15 K (kcal/mol): -1885.4110313641