Molecule SMILES: COCCOCCC#N
Rotational constants A, B, C (GHz): 12.39729, 0.41822, 0.40978
Dipole moment mu (Debye): 4.221
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 2561.8186
Zero-point vibrational energy (Hartree): 0.168401
Internal energy at 0 K (Hartree): -440.276943
Internal energy at 298.15 K (Hartree): -440.26601
Enthalpy at 298.15 K (Hartree): -440.265065
Free energy at 298.15 K (Hartree): -440.315006
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1870.1581701011
Atomization energy at 298.15 K (kcal/mol): -1881.072434138
Atomization enthalpy at 298.15 K (kcal/mol): -1892.333710652
Atomization free energy at 298.15 K (kcal/mol): -1737.538535514