Molecule SMILES: [O-]C(=O)C1CN(C1)C=[NH2+]
Rotational constants A, B, C (GHz): 2.58889, 1.81036, 1.32198
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 973.3285
Zero-point vibrational energy (Hartree): 0.138653
Internal energy at 0 K (Hartree): -455.146891
Internal energy at 298.15 K (Hartree): -455.13953
Enthalpy at 298.15 K (Hartree): -455.138586
Free energy at 298.15 K (Hartree): -455.178575
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1640.287818203
Atomization energy at 298.15 K (kcal/mol): -1650.7772586471
Atomization enthalpy at 298.15 K (kcal/mol): -1660.260174655
Atomization free energy at 298.15 K (kcal/mol): -1523.4136394441