Molecule SMILES: CC(O)CC1(C)CCO1
Rotational constants A, B, C (GHz): 2.84647, 1.03806, 0.90402
Dipole moment mu (Debye): 0.9935
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1419.6283
Zero-point vibrational energy (Hartree): 0.203488
Internal energy at 0 K (Hartree): -425.417361
Internal energy at 298.15 K (Hartree): -425.406934
Enthalpy at 298.15 K (Hartree): -425.405989
Free energy at 298.15 K (Hartree): -425.453119
Heat capacity at 298.15 K (cal/mol K): 38.647
Atomization energy at 0 K (kcal/mol): -2106.5332802931
Atomization energy at 298.15 K (kcal/mol): -2120.431349625
Atomization enthalpy at 298.15 K (kcal/mol): -2133.471614154
Atomization free energy at 298.15 K (kcal/mol): -1952.7189017221