Molecule SMILES: OCC1CC2C=CCC12
Rotational constants A, B, C (GHz): 2.86158, 1.26665, 1.12862
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1181.4496
Zero-point vibrational energy (Hartree): 0.184323
Internal energy at 0 K (Hartree): -387.083461
Internal energy at 298.15 K (Hartree): -387.075153
Enthalpy at 298.15 K (Hartree): -387.074209
Free energy at 298.15 K (Hartree): -387.116616
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -2034.0264978701
Atomization energy at 298.15 K (kcal/mol): -2047.477780794
Atomization enthalpy at 298.15 K (kcal/mol): -2059.332680822
Atomization free energy at 298.15 K (kcal/mol): -1892.2056988161