Molecule SMILES: COCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.28191, 0.64243, 0.59592
Dipole moment mu (Debye): 0.9758
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1926.6652
Zero-point vibrational energy (Hartree): 0.205804
Internal energy at 0 K (Hartree): -388.293859
Internal energy at 298.15 K (Hartree): -388.28402
Enthalpy at 298.15 K (Hartree): -388.283076
Free energy at 298.15 K (Hartree): -388.329681
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -2165.710516538
Atomization energy at 298.15 K (kcal/mol): -2179.978188671
Atomization enthalpy at 298.15 K (kcal/mol): -2193.019080709
Atomization free energy at 298.15 K (kcal/mol): -2012.192322215