Molecule SMILES: O=C1C2[NH2+]CC2[C-]1C#N
Rotational constants A, B, C (GHz): 2.63305, 1.45635, 1.06007
Dipole moment mu (Debye): 11.875
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1099.7067
Zero-point vibrational energy (Hartree): 0.114811
Internal energy at 0 K (Hartree): -416.754086
Internal energy at 298.15 K (Hartree): -416.746547
Enthalpy at 298.15 K (Hartree): -416.745603
Free energy at 298.15 K (Hartree): -416.786714
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1530.817618135
Atomization energy at 298.15 K (kcal/mol): -1539.4188839981
Atomization enthalpy at 298.15 K (kcal/mol): -1547.715807996
Atomization free energy at 298.15 K (kcal/mol): -1428.162793316