Molecule SMILES: [O-]C(=O)C1[NH2+]CC1C#N
Rotational constants A, B, C (GHz): 2.13884, 1.59889, 1.1775
Dipole moment mu (Debye): 7.2868
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1061.3496
Zero-point vibrational energy (Hartree): 0.11389
Internal energy at 0 K (Hartree): -453.965222
Internal energy at 298.15 K (Hartree): -453.957135
Enthalpy at 298.15 K (Hartree): -453.95619
Free energy at 298.15 K (Hartree): -453.99884
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1526.631505596
Atomization energy at 298.15 K (kcal/mol): -1534.888269018
Atomization enthalpy at 298.15 K (kcal/mol): -1543.184565507
Atomization free energy at 298.15 K (kcal/mol): -1424.341891015