Molecule SMILES: CCC(C)(OC)C1CO1
Rotational constants A, B, C (GHz): 2.28927, 1.28104, 1.1398
Dipole moment mu (Debye): 1.0548
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1256.9967
Zero-point vibrational energy (Hartree): 0.202716
Internal energy at 0 K (Hartree): -425.396287
Internal energy at 298.15 K (Hartree): -425.385621
Enthalpy at 298.15 K (Hartree): -425.384677
Free energy at 298.15 K (Hartree): -425.431391
Heat capacity at 298.15 K (cal/mol K): 39.338
Atomization energy at 0 K (kcal/mol): -2093.309155627
Atomization energy at 298.15 K (kcal/mol): -2107.0572503081
Atomization enthalpy at 298.15 K (kcal/mol): -2120.0981423461
Atomization free energy at 298.15 K (kcal/mol): -1939.08438617