Molecule SMILES: C[NH2+]C(C#C)C(C)=N[O-]
Rotational constants A, B, C (GHz): 1.44814, 0.92379, 0.58209
Dipole moment mu (Debye): 2.2365
Isotropic polarizability alpha (Bohr^3): 94.47
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.115
Electronic spatial extent r2 (Bohr^2): 1909.9946
Zero-point vibrational energy (Hartree): 0.152058
Internal energy at 0 K (Hartree): -419.098429
Internal energy at 298.15 K (Hartree): -419.085942
Enthalpy at 298.15 K (Hartree): -419.084998
Free energy at 298.15 K (Hartree): -419.138715
Heat capacity at 298.15 K (cal/mol K): 40.823
Atomization energy at 0 K (kcal/mol): -1746.2107098941
Atomization energy at 298.15 K (kcal/mol): -1755.2612722011
Atomization enthalpy at 298.15 K (kcal/mol): -1765.930180219
Atomization free energy at 298.15 K (kcal/mol): -1621.6194254531