Molecule SMILES: CC1CC2C(CC=O)C12
Rotational constants A, B, C (GHz): 2.50382, 1.29235, 1.01177
Dipole moment mu (Debye): 2.7159
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1246.5597
Zero-point vibrational energy (Hartree): 0.181885
Internal energy at 0 K (Hartree): -387.069239
Internal energy at 298.15 K (Hartree): -387.060219
Enthalpy at 298.15 K (Hartree): -387.059275
Free energy at 298.15 K (Hartree): -387.103349
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -2025.102064872
Atomization energy at 298.15 K (kcal/mol): -2038.1065613881
Atomization enthalpy at 298.15 K (kcal/mol): -2049.961461416
Atomization free energy at 298.15 K (kcal/mol): -1883.8805369131