Molecule SMILES: CC1(C)CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.04216, 1.18134, 1.13761
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1235.3638
Zero-point vibrational energy (Hartree): 0.205102
Internal energy at 0 K (Hartree): -388.26971
Internal energy at 298.15 K (Hartree): -388.260429
Enthalpy at 298.15 K (Hartree): -388.259485
Free energy at 298.15 K (Hartree): -388.303178
Heat capacity at 298.15 K (cal/mol K): 36.855
Atomization energy at 0 K (kcal/mol): -2150.556801697
Atomization energy at 298.15 K (kcal/mol): -2165.1746238521
Atomization enthalpy at 298.15 K (kcal/mol): -2178.21551589
Atomization free energy at 298.15 K (kcal/mol): -1995.5614511881