Molecule SMILES: OCC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.18087, 1.27526, 1.20975
Dipole moment mu (Debye): 1.1677
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1132.4887
Zero-point vibrational energy (Hartree): 0.185514
Internal energy at 0 K (Hartree): -387.093713
Internal energy at 298.15 K (Hartree): -387.085926
Enthalpy at 298.15 K (Hartree): -387.084982
Free energy at 298.15 K (Hartree): -387.125873
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -2040.459720138
Atomization energy at 298.15 K (kcal/mol): -2054.237935251
Atomization enthalpy at 298.15 K (kcal/mol): -2066.092835279
Atomization free energy at 298.15 K (kcal/mol): -1898.014549629