Molecule SMILES: CNC=[NH+]C(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.5515, 0.73766, 0.66429
Dipole moment mu (Debye): 7.3379
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1720.0614
Zero-point vibrational energy (Hartree): 0.157694
Internal energy at 0 K (Hartree): -456.388813
Internal energy at 298.15 K (Hartree): -456.378418
Enthalpy at 298.15 K (Hartree): -456.377474
Free energy at 298.15 K (Hartree): -456.42554
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1791.7534305871
Atomization energy at 298.15 K (kcal/mol): -1802.1161142131
Atomization enthalpy at 298.15 K (kcal/mol): -1812.785022231
Atomization free energy at 298.15 K (kcal/mol): -1664.672817943