Molecule SMILES: C[NH2+]CCC(=N[O-])C#N
Rotational constants A, B, C (GHz): 2.91093, 0.75872, 0.64885
Dipole moment mu (Debye): 19.0204
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.1196
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.079
Electronic spatial extent r2 (Bohr^2): 1715.6126
Zero-point vibrational energy (Hartree): 0.14671
Internal energy at 0 K (Hartree): -435.139327
Internal energy at 298.15 K (Hartree): -435.129078
Enthalpy at 298.15 K (Hartree): -435.128134
Free energy at 298.15 K (Hartree): -435.176286
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1623.270401632
Atomization energy at 298.15 K (kcal/mol): -1632.8361488281
Atomization enthalpy at 298.15 K (kcal/mol): -1642.912060841
Atomization free energy at 298.15 K (kcal/mol): -1502.9687687151