Molecule SMILES: CC1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.21812, 1.64404, 1.34464
Dipole moment mu (Debye): 3.4977
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 973.9616
Zero-point vibrational energy (Hartree): 0.153438
Internal energy at 0 K (Hartree): -347.78357
Internal energy at 298.15 K (Hartree): -347.775801
Enthalpy at 298.15 K (Hartree): -347.774856
Free energy at 298.15 K (Hartree): -347.815729
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1750.032867213
Atomization energy at 298.15 K (kcal/mol): -1761.1560917471
Atomization enthalpy at 298.15 K (kcal/mol): -1771.23200376
Atomization free energy at 298.15 K (kcal/mol): -1630.085149372