Molecule SMILES: CCC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.7735, 1.47169, 1.37284
Dipole moment mu (Debye): 1.7454
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1010.589
Zero-point vibrational energy (Hartree): 0.176687
Internal energy at 0 K (Hartree): -386.148034
Internal energy at 298.15 K (Hartree): -386.139313
Enthalpy at 298.15 K (Hartree): -386.138369
Free energy at 298.15 K (Hartree): -386.181324
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1841.7188347121
Atomization energy at 298.15 K (kcal/mol): -1854.021148657
Atomization enthalpy at 298.15 K (kcal/mol): -1865.283680189
Atomization free energy at 298.15 K (kcal/mol): -1708.853844106