Molecule SMILES: OCC1OC11CCC=C1
Rotational constants A, B, C (GHz): 4.43373, 0.94916, 0.86595
Dipole moment mu (Debye): 2.4349
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1362.8811
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -423.016028
Internal energy at 298.15 K (Hartree): -423.007346
Enthalpy at 298.15 K (Hartree): -423.006402
Free energy at 298.15 K (Hartree): -423.050335
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1855.3784506241
Atomization energy at 298.15 K (kcal/mol): -1866.817312185
Atomization enthalpy at 298.15 K (kcal/mol): -1877.486220203
Atomization free energy at 298.15 K (kcal/mol): -1727.395480038