Molecule SMILES: CC(C=O)N=C(N)C#N
Rotational constants A, B, C (GHz): 2.80336, 1.06357, 0.84365
Dipole moment mu (Debye): 3.4323
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1339.2214
Zero-point vibrational energy (Hartree): 0.122323
Internal energy at 0 K (Hartree): -434.088914
Internal energy at 298.15 K (Hartree): -434.0794
Enthalpy at 298.15 K (Hartree): -434.078456
Free energy at 298.15 K (Hartree): -434.123328
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1591.978410329
Atomization energy at 298.15 K (kcal/mol): -1600.228271152
Atomization enthalpy at 298.15 K (kcal/mol): -1609.118191155
Atomization free energy at 298.15 K (kcal/mol): -1483.4507287791