Molecule SMILES: CC1(CC2(C1)CC2)C=O
Rotational constants A, B, C (GHz): 3.90763, 0.98843, 0.92005
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1345.1427
Zero-point vibrational energy (Hartree): 0.18071
Internal energy at 0 K (Hartree): -387.081275
Internal energy at 298.15 K (Hartree): -387.072044
Enthalpy at 298.15 K (Hartree): -387.0711
Free energy at 298.15 K (Hartree): -387.115471
Heat capacity at 298.15 K (cal/mol K): 35.072
Atomization energy at 0 K (kcal/mol): -2032.6547631961
Atomization energy at 298.15 K (kcal/mol): -2045.5268553131
Atomization enthalpy at 298.15 K (kcal/mol): -2057.381755341
Atomization free energy at 298.15 K (kcal/mol): -1891.4872010111