Molecule SMILES: CC(=NO)C#CCC#N
Rotational constants A, B, C (GHz): 5.3344, 0.5862, 0.53161
Dipole moment mu (Debye): 3.3478
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1934.3643
Zero-point vibrational energy (Hartree): 0.109669
Internal energy at 0 K (Hartree): -416.752516
Internal energy at 298.15 K (Hartree): -416.742456
Enthalpy at 298.15 K (Hartree): -416.741512
Free energy at 298.15 K (Hartree): -416.790322
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1529.8324290051
Atomization energy at 298.15 K (kcal/mol): -1536.851744679
Atomization enthalpy at 298.15 K (kcal/mol): -1545.148668677
Atomization free energy at 298.15 K (kcal/mol): -1430.426845788