Molecule SMILES: CC(=O)C1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.46441, 1.43563, 1.28307
Dipole moment mu (Debye): 2.6124
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1129.3725
Zero-point vibrational energy (Hartree): 0.180761
Internal energy at 0 K (Hartree): -387.0843
Internal energy at 298.15 K (Hartree): -387.074977
Enthalpy at 298.15 K (Hartree): -387.074033
Free energy at 298.15 K (Hartree): -387.118388
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -2034.552977921
Atomization energy at 298.15 K (kcal/mol): -2047.36733921
Atomization enthalpy at 298.15 K (kcal/mol): -2059.222239238
Atomization free energy at 298.15 K (kcal/mol): -1893.317644764