Molecule SMILES: COCC1=CCCCC1
Rotational constants A, B, C (GHz): 3.97608, 0.83799, 0.71821
Dipole moment mu (Debye): 1.0354
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1652.2451
Zero-point vibrational energy (Hartree): 0.206539
Internal energy at 0 K (Hartree): -388.304033
Internal energy at 298.15 K (Hartree): -388.294488
Enthalpy at 298.15 K (Hartree): -388.293544
Free energy at 298.15 K (Hartree): -388.338942
Heat capacity at 298.15 K (cal/mol K): 35.315
Atomization energy at 0 K (kcal/mol): -2172.0947931041
Atomization energy at 298.15 K (kcal/mol): -2186.5469528831
Atomization enthalpy at 298.15 K (kcal/mol): -2199.587844921
Atomization free energy at 298.15 K (kcal/mol): -2018.003683064