Molecule SMILES: CC1CC2C(O1)C2(C)C
Rotational constants A, B, C (GHz): 3.46717, 1.12856, 1.10803
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1270.9542
Zero-point vibrational energy (Hartree): 0.205159
Internal energy at 0 K (Hartree): -388.29411
Internal energy at 298.15 K (Hartree): -388.28467
Enthalpy at 298.15 K (Hartree): -388.283726
Free energy at 298.15 K (Hartree): -388.32794
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2165.868021297
Atomization energy at 298.15 K (kcal/mol): -2180.3860695211
Atomization enthalpy at 298.15 K (kcal/mol): -2193.426961559
Atomization free energy at 298.15 K (kcal/mol): -2011.0998290461