Molecule SMILES: CCC1(C)OC1CO
Rotational constants A, B, C (GHz): 3.48011, 1.23186, 1.06916
Dipole moment mu (Debye): 2.1196
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1192.0312
Zero-point vibrational energy (Hartree): 0.174696
Internal energy at 0 K (Hartree): -386.12603
Internal energy at 298.15 K (Hartree): -386.116394
Enthalpy at 298.15 K (Hartree): -386.11545
Free energy at 298.15 K (Hartree): -386.160854
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1827.9111266761
Atomization energy at 298.15 K (kcal/mol): -1839.6392698861
Atomization enthalpy at 298.15 K (kcal/mol): -1850.901801418
Atomization free energy at 298.15 K (kcal/mol): -1696.008734876