Molecule SMILES: CC(C(O)CO)C1CC1
Rotational constants A, B, C (GHz): 3.00482, 0.94841, 0.76159
Dipole moment mu (Debye): 2.3536
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1539.8433
Zero-point vibrational energy (Hartree): 0.204051
Internal energy at 0 K (Hartree): -425.407375
Internal energy at 298.15 K (Hartree): -425.39681
Enthalpy at 298.15 K (Hartree): -425.395866
Free energy at 298.15 K (Hartree): -425.44313
Heat capacity at 298.15 K (cal/mol K): 39.27
Atomization energy at 0 K (kcal/mol): -2100.2669754191
Atomization energy at 298.15 K (kcal/mol): -2114.078448509
Atomization enthalpy at 298.15 K (kcal/mol): -2127.119340547
Atomization free energy at 298.15 K (kcal/mol): -1946.450714321