Molecule SMILES: CC(C)C(CO)CCO
Rotational constants A, B, C (GHz): 1.93944, 0.98853, 0.69463
Dipole moment mu (Debye): 2.0098
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1696.0902
Zero-point vibrational energy (Hartree): 0.226625
Internal energy at 0 K (Hartree): -426.618151
Internal energy at 298.15 K (Hartree): -426.606392
Enthalpy at 298.15 K (Hartree): -426.605448
Free energy at 298.15 K (Hartree): -426.655271
Heat capacity at 298.15 K (cal/mol K): 42.6
Atomization energy at 0 K (kcal/mol): -2232.1881924891
Atomization energy at 298.15 K (kcal/mol): -2247.0275253211
Atomization enthalpy at 298.15 K (kcal/mol): -2261.2544093691
Atomization free energy at 298.15 K (kcal/mol): -2065.8575194041