Molecule SMILES: OC(CC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 3.68917, 0.82014, 0.7496
Dipole moment mu (Debye): 0.7176
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.3156
LUMO energy (Hartree): -0.1075
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1429.1903
Zero-point vibrational energy (Hartree): 0.086603
Internal energy at 0 K (Hartree): -452.761109
Internal energy at 298.15 K (Hartree): -452.751835
Enthalpy at 298.15 K (Hartree): -452.75089
Free energy at 298.15 K (Hartree): -452.796604
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1398.8913809931
Atomization energy at 298.15 K (kcal/mol): -1404.626185744
Atomization enthalpy at 298.15 K (kcal/mol): -1411.736490223
Atomization free energy at 298.15 K (kcal/mol): -1311.150562577