Molecule SMILES: C#CCOC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.20629, 0.84199, 0.70574
Dipole moment mu (Debye): 1.638
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1511.4905
Zero-point vibrational energy (Hartree): 0.110313
Internal energy at 0 K (Hartree): -453.936605
Internal energy at 298.15 K (Hartree): -453.927098
Enthalpy at 298.15 K (Hartree): -453.926153
Free energy at 298.15 K (Hartree): -453.97217
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1508.674080543
Atomization energy at 298.15 K (kcal/mol): -1516.039781185
Atomization enthalpy at 298.15 K (kcal/mol): -1524.336077674
Atomization free energy at 298.15 K (kcal/mol): -1407.606225985