Molecule SMILES: CC1OCCC=CCO1
Rotational constants A, B, C (GHz): 2.45044, 1.54934, 1.06169
Dipole moment mu (Debye): 1.9333
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1186.7821
Zero-point vibrational energy (Hartree): 0.18319
Internal energy at 0 K (Hartree): -424.22304
Internal energy at 298.15 K (Hartree): -424.214431
Enthalpy at 298.15 K (Hartree): -424.213487
Free energy at 298.15 K (Hartree): -424.25592
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1984.9377238181
Atomization energy at 298.15 K (kcal/mol): -1998.199499024
Atomization enthalpy at 298.15 K (kcal/mol): -2010.054399052
Atomization free energy at 298.15 K (kcal/mol): -1842.688336117