Molecule SMILES: CC1CC(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.20261, 1.41403, 1.15254
Dipole moment mu (Debye): 2.9496
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1217.3878
Zero-point vibrational energy (Hartree): 0.204498
Internal energy at 0 K (Hartree): -388.338789
Internal energy at 298.15 K (Hartree): -388.32919
Enthalpy at 298.15 K (Hartree): -388.328246
Free energy at 298.15 K (Hartree): -388.372619
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -2193.9044959081
Atomization energy at 298.15 K (kcal/mol): -2208.322770201
Atomization enthalpy at 298.15 K (kcal/mol): -2221.363662239
Atomization free energy at 298.15 K (kcal/mol): -2039.136303657