Molecule SMILES: CC(O)C1(C)C(C)C1O
Rotational constants A, B, C (GHz): 1.93702, 1.41413, 1.20209
Dipole moment mu (Debye): 2.2801
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1235.6287
Zero-point vibrational energy (Hartree): 0.203439
Internal energy at 0 K (Hartree): -425.408521
Internal energy at 298.15 K (Hartree): -425.397726
Enthalpy at 298.15 K (Hartree): -425.396782
Free energy at 298.15 K (Hartree): -425.444112
Heat capacity at 298.15 K (cal/mol K): 40.474
Atomization energy at 0 K (kcal/mol): -2100.9861007331
Atomization energy at 298.15 K (kcal/mol): -2114.6532467531
Atomization enthalpy at 298.15 K (kcal/mol): -2127.694138791
Atomization free energy at 298.15 K (kcal/mol): -1947.0669281591