Molecule SMILES: OCC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.12177, 1.28263, 1.00311
Dipole moment mu (Debye): 0.498
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1196.8808
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -423.015666
Internal energy at 298.15 K (Hartree): -423.007373
Enthalpy at 298.15 K (Hartree): -423.006429
Free energy at 298.15 K (Hartree): -423.048734
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1855.1512923661
Atomization energy at 298.15 K (kcal/mol): -1866.8342549281
Atomization enthalpy at 298.15 K (kcal/mol): -1877.503162946
Atomization free energy at 298.15 K (kcal/mol): -1726.3908381291