Molecule SMILES: C[NH+]=C1NCC1C([O-])=O
Rotational constants A, B, C (GHz): 1.86228, 1.24825, 0.95338
Dipole moment mu (Debye): 1.2817
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1307.4277
Zero-point vibrational energy (Hartree): 0.13335
Internal energy at 0 K (Hartree): -455.164408
Internal energy at 298.15 K (Hartree): -455.153713
Enthalpy at 298.15 K (Hartree): -455.152769
Free energy at 298.15 K (Hartree): -455.203281
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1651.279893356
Atomization energy at 298.15 K (kcal/mol): -1659.677218794
Atomization enthalpy at 298.15 K (kcal/mol): -1669.160134802
Atomization free energy at 298.15 K (kcal/mol): -1538.916876798