Molecule SMILES: CC1C(C)C2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.21058, 1.57875, 1.08039
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1200.8057
Zero-point vibrational energy (Hartree): 0.180974
Internal energy at 0 K (Hartree): -387.097362
Internal energy at 298.15 K (Hartree): -387.087823
Enthalpy at 298.15 K (Hartree): -387.086879
Free energy at 298.15 K (Hartree): -387.131855
Heat capacity at 298.15 K (cal/mol K): 35.606
Atomization energy at 0 K (kcal/mol): -2042.749500479
Atomization energy at 298.15 K (kcal/mol): -2055.4283198241
Atomization enthalpy at 298.15 K (kcal/mol): -2067.283219852
Atomization free energy at 298.15 K (kcal/mol): -1901.768308467