Molecule SMILES: CC(C)([NH+]=CN)C([O-])=O
Rotational constants A, B, C (GHz): 2.71147, 1.087, 0.93451
Dipole moment mu (Debye): 7.1387
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1315.3963
Zero-point vibrational energy (Hartree): 0.15712
Internal energy at 0 K (Hartree): -456.396333
Internal energy at 298.15 K (Hartree): -456.386045
Enthalpy at 298.15 K (Hartree): -456.385101
Free energy at 298.15 K (Hartree): -456.4326
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -1796.4722982671
Atomization energy at 298.15 K (kcal/mol): -1806.9021253561
Atomization enthalpy at 298.15 K (kcal/mol): -1817.5710333741
Atomization free energy at 298.15 K (kcal/mol): -1669.103031483