Molecule SMILES: COCC1CCCC1C
Rotational constants A, B, C (GHz): 2.36925, 1.06848, 0.85742
Dipole moment mu (Debye): 0.9145
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1504.455
Zero-point vibrational energy (Hartree): 0.229426
Internal energy at 0 K (Hartree): -389.500583
Internal energy at 298.15 K (Hartree): -389.490289
Enthalpy at 298.15 K (Hartree): -389.489345
Free energy at 298.15 K (Hartree): -389.536358
Heat capacity at 298.15 K (cal/mol K): 37.791
Atomization energy at 0 K (kcal/mol): -2295.0890671401
Atomization energy at 298.15 K (kcal/mol): -2310.8483281661
Atomization enthalpy at 298.15 K (kcal/mol): -2325.075212214
Atomization free energy at 298.15 K (kcal/mol): -2128.170418122