Molecule SMILES: CCCCOCC#CC
Rotational constants A, B, C (GHz): 6.89164, 0.41041, 0.39302
Dipole moment mu (Debye): 0.7334
Isotropic polarizability alpha (Bohr^3): 93.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 2835.7959
Zero-point vibrational energy (Hartree): 0.202094
Internal energy at 0 K (Hartree): -388.26337
Internal energy at 298.15 K (Hartree): -388.251335
Enthalpy at 298.15 K (Hartree): -388.250391
Free energy at 298.15 K (Hartree): -388.303825
Heat capacity at 298.15 K (cal/mol K): 39.956
Atomization energy at 0 K (kcal/mol): -2146.5783946371
Atomization energy at 298.15 K (kcal/mol): -2159.468057006
Atomization enthalpy at 298.15 K (kcal/mol): -2172.508949044
Atomization free energy at 298.15 K (kcal/mol): -1995.9674495111