Molecule SMILES: CCC(C)(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.45183, 1.22352, 1.14972
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1259.2393
Zero-point vibrational energy (Hartree): 0.2027
Internal energy at 0 K (Hartree): -425.42034
Internal energy at 298.15 K (Hartree): -425.409816
Enthalpy at 298.15 K (Hartree): -425.408872
Free energy at 298.15 K (Hartree): -425.45513
Heat capacity at 298.15 K (cal/mol K): 40.141
Atomization energy at 0 K (kcal/mol): -2108.4026296041
Atomization energy at 298.15 K (kcal/mol): -2122.239830563
Atomization enthalpy at 298.15 K (kcal/mol): -2135.280722601
Atomization free energy at 298.15 K (kcal/mol): -1953.980822321