Molecule SMILES: OCCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.51299, 0.82223, 0.76631
Dipole moment mu (Debye): 1.3548
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1533.2579
Zero-point vibrational energy (Hartree): 0.182825
Internal energy at 0 K (Hartree): -424.209152
Internal energy at 298.15 K (Hartree): -424.200183
Enthalpy at 298.15 K (Hartree): -424.199239
Free energy at 298.15 K (Hartree): -424.243538
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1976.2228788261
Atomization energy at 298.15 K (kcal/mol): -1989.2587507921
Atomization enthalpy at 298.15 K (kcal/mol): -2001.11365082
Atomization free energy at 298.15 K (kcal/mol): -1834.918519679