Molecule SMILES: CC(C#C)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.37856, 1.14152, 0.80625
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1395.7763
Zero-point vibrational energy (Hartree): 0.134349
Internal energy at 0 K (Hartree): -418.01585
Internal energy at 298.15 K (Hartree): -418.006132
Enthalpy at 298.15 K (Hartree): -418.005188
Free energy at 298.15 K (Hartree): -418.051375
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1694.7342640971
Atomization energy at 298.15 K (kcal/mol): -1703.745293337
Atomization enthalpy at 298.15 K (kcal/mol): -1713.228209345
Atomization free energy at 298.15 K (kcal/mol): -1580.5263710791