Molecule SMILES: OCC1CCC=CC1
Rotational constants A, B, C (GHz): 4.10605, 1.36668, 1.09194
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1108.5736
Zero-point vibrational energy (Hartree): 0.178691
Internal energy at 0 K (Hartree): -349.020239
Internal energy at 298.15 K (Hartree): -349.012185
Enthalpy at 298.15 K (Hartree): -349.01124
Free energy at 298.15 K (Hartree): -349.052548
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1898.20217482
Atomization energy at 298.15 K (kcal/mol): -1910.9236647771
Atomization enthalpy at 298.15 K (kcal/mol): -1922.1855688
Atomization free energy at 298.15 K (kcal/mol): -1764.9776215571