Molecule SMILES: OCC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.89407, 1.35689, 1.30384
Dipole moment mu (Debye): 1.4424
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1097.9135
Zero-point vibrational energy (Hartree): 0.185545
Internal energy at 0 K (Hartree): -387.092022
Internal energy at 298.15 K (Hartree): -387.084205
Enthalpy at 298.15 K (Hartree): -387.083261
Free energy at 298.15 K (Hartree): -387.124228
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -2039.398602419
Atomization energy at 298.15 K (kcal/mol): -2053.157992262
Atomization enthalpy at 298.15 K (kcal/mol): -2065.01289229
Atomization free energy at 298.15 K (kcal/mol): -1896.9822973241