Molecule SMILES: COCCCCC#N
Rotational constants A, B, C (GHz): 12.23667, 0.5613, 0.54579
Dipole moment mu (Debye): 3.8286
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1956.7808
Zero-point vibrational energy (Hartree): 0.164096
Internal energy at 0 K (Hartree): -365.073046
Internal energy at 298.15 K (Hartree): -365.06331
Enthalpy at 298.15 K (Hartree): -365.062366
Free energy at 298.15 K (Hartree): -365.108689
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1782.734871239
Atomization energy at 298.15 K (kcal/mol): -1793.511710805
Atomization enthalpy at 298.15 K (kcal/mol): -1804.181246332
Atomization free energy at 298.15 K (kcal/mol): -1657.979806949