Molecule SMILES: COCCC1CCCC1
Rotational constants A, B, C (GHz): 4.88756, 0.6231, 0.57623
Dipole moment mu (Debye): 1.0331
Isotropic polarizability alpha (Bohr^3): 90.15
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 2015.2999
Zero-point vibrational energy (Hartree): 0.229671
Internal energy at 0 K (Hartree): -389.501264
Internal energy at 298.15 K (Hartree): -389.490883
Enthalpy at 298.15 K (Hartree): -389.489938
Free energy at 298.15 K (Hartree): -389.53842
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -2295.516400769
Atomization energy at 298.15 K (kcal/mol): -2311.221068512
Atomization enthalpy at 298.15 K (kcal/mol): -2325.447325051
Atomization free energy at 298.15 K (kcal/mol): -2129.46434168