Molecule SMILES: CC(C)C(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 2.72039, 1.19662, 0.99878
Dipole moment mu (Debye): 2.2615
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1296.3163
Zero-point vibrational energy (Hartree): 0.179459
Internal energy at 0 K (Hartree): -424.238067
Internal energy at 298.15 K (Hartree): -424.227805
Enthalpy at 298.15 K (Hartree): -424.226861
Free energy at 298.15 K (Hartree): -424.273404
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1994.3673015611
Atomization energy at 298.15 K (kcal/mol): -2006.59180439
Atomization enthalpy at 298.15 K (kcal/mol): -2018.446704418
Atomization free energy at 298.15 K (kcal/mol): -1853.6597034731