Molecule SMILES: CCC1OC1C
Rotational constants A, B, C (GHz): 7.38907, 2.19903, 1.96031
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0971
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 697.2201
Zero-point vibrational energy (Hartree): 0.141773
Internal energy at 0 K (Hartree): -271.622821
Internal energy at 298.15 K (Hartree): -271.615682
Enthalpy at 298.15 K (Hartree): -271.614738
Free energy at 298.15 K (Hartree): -271.653657
Heat capacity at 298.15 K (cal/mol K): 25.244
Atomization energy at 0 K (kcal/mol): -1456.857524868
Atomization energy at 298.15 K (kcal/mol): -1466.597719566
Atomization enthalpy at 298.15 K (kcal/mol): -1475.489522096
Atomization free energy at 298.15 K (kcal/mol): -1354.33384943