Molecule SMILES: CC1(C)CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.35604, 1.54825, 1.32367
Dipole moment mu (Debye): 1.2165
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1121.5927
Zero-point vibrational energy (Hartree): 0.206259
Internal energy at 0 K (Hartree): -388.294387
Internal energy at 298.15 K (Hartree): -388.28529
Enthalpy at 298.15 K (Hartree): -388.284345
Free energy at 298.15 K (Hartree): -388.327221
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2166.04184129
Atomization energy at 298.15 K (kcal/mol): -2180.7751251011
Atomization enthalpy at 298.15 K (kcal/mol): -2193.81538963
Atomization free energy at 298.15 K (kcal/mol): -2010.6486500751